Dulcin C9H12N2O2 structure

C9H12N2O2 structure
Molecular Formula C9H12N2O2
Average mass 180.204 Da
Density 1.2±0.1 g/cm3
Boiling Point 299.0±23.0 °C at 760 mmHg
Flash Point 134.6±22.6 °C
Molar Refractivity 50.7±0.3 cm3
Polarizability 20.1±0.5 10-24cm3
Surface Tension 48.7±3.0 dyne/cm
Molar Volume 150.2±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 299.0±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 134.6±22.6 °C
Index of Refraction: 1.591
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.96
ACD/KOC (pH 5.5): 93.19
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.96
ACD/KOC (pH 7.4): 93.19
Polar Surface Area: 64 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 150.2±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) = 1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 332.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 114.02 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.8E-006 (Modified Grain method)
 MP (exp database): 173.5 deg C
 Subcooled liquid VP: 0.000338 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4447
 log Kow used: 1.28 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1210 mg/L (21 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1147.5 mg/L
 Wat Sol (Exper. database match) = 1210.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics
 Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.58E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.225E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.28 (KowWin est)
 Log Kaw used: -9.190 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.470
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7937
 Biowin2 (Non-Linear Model) : 0.9369
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7428 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6649 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4540
 Biowin6 (MITI Non-Linear Model): 0.3954
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5788
 Ready Biodegradability Prediction: NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0451 Pa (0.000338 mm Hg)
 Log Koa (Koawin est ): 10.470
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.66E-005 
 Octanol/air (Koa) model: 0.00724 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0024 
 Mackay model : 0.0053 
 Octanol/air (Koa) model: 0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.0729 E-12 cm3/molecule-sec
 Half-Life = 0.243 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.912 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00385 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 38.75
 Log Koc: 1.588 

 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 = 0.284 (BCF = 1.925)
 log Kow used: 1.28 (estimated)

 Volatilization from Water:
 Henry LC: 1.58E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.974E+007 hours (2.073E+006 days)
 Half-Life from Model Lake : 5.427E+008 hours (2.261E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.000195 5.82 1000 
 Water 36.8 900 1000 
 Soil 63.1 1.8e+003 1000 
 Sediment 0.0841 8.1e+003 0 
 Persistence Time: 1.12e+003 hr




 

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