(2E)-4-Phenyl-2-butenal C10H10O structure

C10H10O structure
Molecular Formula C10H10O
Average mass 146.186 Da
Density 1.0±0.1 g/cm3
Boiling Point 263.6±19.0 °C at 760 mmHg
Flash Point 93.3±16.8 °C
Molar Refractivity 45.3±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 36.6±3.0 dyne/cm
Molar Volume 146.2±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 263.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 93.3±16.8 °C
Index of Refraction: 1.532
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.39
ACD/KOC (pH 5.5): 257.61
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.39
ACD/KOC (pH 7.4): 257.61
Polar Surface Area: 17 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 146.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 244.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0357 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 840.8
 log Kow used: 2.31 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1083.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.53E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.167E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.31 (KowWin est)
 Log Kaw used: -3.732 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.042
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1453
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8456 (weeks )
 Biowin4 (Primary Survey Model) : 3.7698 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6864
 Biowin6 (MITI Non-Linear Model): 0.8295
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4308
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.6 Pa (0.0345 mm Hg)
 Log Koa (Koawin est ): 6.042
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.52E-007 
 Octanol/air (Koa) model: 2.7E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.36E-005 
 Mackay model : 5.22E-005 
 Octanol/air (Koa) model: 2.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.8331 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 44.4171 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.068 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 3.79E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 205
 Log Koc: 2.312 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.078 (BCF = 11.97)
 log Kow used: 2.31 (estimated)

 Volatilization from Water:
 Henry LC: 4.53E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 157.5 hours (6.563 days)
 Half-Life from Model Lake : 1820 hours (75.82 days)

 Removal In Wastewater Treatment:
 Total removal: 2.91 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.55 percent
 Total to Air: 0.25 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.638 6.01 1000 
 Water 28.7 360 1000 
 Soil 70.5 720 1000 
 Sediment 0.15 3.24e+003 0 
 Persistence Time: 432 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 244.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0357 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 840.8
 log Kow used: 2.31 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1083.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.53E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.167E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.31 (KowWin est)
 Log Kaw used: -3.732 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.042
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1453
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8456 (weeks )
 Biowin4 (Primary Survey Model) : 3.7698 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6864
 Biowin6 (MITI Non-Linear Model): 0.8295
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4308
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 4.6 Pa (0.0345 mm Hg)
 Log Koa (Koawin est ): 6.042
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.52E-007 
 Octanol/air (Koa) model: 2.7E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.36E-005 
 Mackay model : 5.22E-005 
 Octanol/air (Koa) model: 2.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.8331 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 44.4171 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.068 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 3.79E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 205
 Log Koc: 2.312 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.078 (BCF = 11.97)
 log Kow used: 2.31 (estimated)

 Volatilization from Water:
 Henry LC: 4.53E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 157.5 hours (6.563 days)
 Half-Life from Model Lake : 1820 hours (75.82 days)

 Removal In Wastewater Treatment:
 Total removal: 2.91 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.55 percent
 Total to Air: 0.25 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.638 6.01 1000 
 Water 28.7 360 1000 
 Soil 70.5 720 1000 
 Sediment 0.15 3.24e+003 0 
 Persistence Time: 432 hr




 

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