2-chloro-1,3-propandiol C3H7ClO2 structure

C3H7ClO2 structure
Molecular Formula C3H7ClO2
Average mass 110.539 Da
Density 1.3±0.1 g/cm3
Boiling Point 248.5±20.0 °C at 760 mmHg
Flash Point 104.1±21.8 °C
Molar Refractivity 23.8±0.3 cm3
Polarizability 9.4±0.5 10-24cm3
Surface Tension 45.9±3.0 dyne/cm
Molar Volume 84.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Hygroscopic. Incompatible with strong oxidizingagents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details

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

Density: 1.3±0.1 g/cm3
Boiling Point: 248.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.4±6.0 kJ/mol
Flash Point: 104.1±21.8 °C
Index of Refraction: 1.474
Molar Refractivity: 23.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.69
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.66
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.66
Polar Surface Area: 40 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 84.8±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) = -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 206.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -3.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0351 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.06e+005
 log Kow used: -0.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.11E-008 atm-m3/mole
 Group Method: 1.94E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.668E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.53 (KowWin est)
 Log Kaw used: -5.602 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.072
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9010
 Biowin2 (Non-Linear Model) : 0.8608
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1016 (weeks )
 Biowin4 (Primary Survey Model) : 3.8465 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7548
 Biowin6 (MITI Non-Linear Model): 0.8120
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9731
 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): 4.2 Pa (0.0315 mm Hg)
 Log Koa (Koawin est ): 5.072
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.14E-007 
 Octanol/air (Koa) model: 2.9E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.58E-005 
 Mackay model : 5.71E-005 
 Octanol/air (Koa) model: 2.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7490 E-12 cm3/molecule-sec
 Half-Life = 2.853 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 34.236 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.15E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.53 (estimated)

 Volatilization from Water:
 Henry LC: 6.11E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.008E+004 hours (419.8 days)
 Half-Life from Model Lake : 1.1E+005 hours (4584 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.14 68.5 1000 
 Water 40.7 360 1000 
 Soil 58.1 720 1000 
 Sediment 0.0746 3.24e+003 0 
 Persistence Time: 505 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = -0.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 206.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -3.18 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0351 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.06e+005
 log Kow used: -0.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.11E-008 atm-m3/mole
 Group Method: 1.94E-012 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.668E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.53 (KowWin est)
 Log Kaw used: -5.602 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.072
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9010
 Biowin2 (Non-Linear Model) : 0.8608
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1016 (weeks )
 Biowin4 (Primary Survey Model) : 3.8465 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7548
 Biowin6 (MITI Non-Linear Model): 0.8120
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9731
 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): 4.2 Pa (0.0315 mm Hg)
 Log Koa (Koawin est ): 5.072
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.14E-007 
 Octanol/air (Koa) model: 2.9E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.58E-005 
 Mackay model : 5.71E-005 
 Octanol/air (Koa) model: 2.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7490 E-12 cm3/molecule-sec
 Half-Life = 2.853 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 34.236 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.15E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1
 Log Koc: 0.000 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.53 (estimated)

 Volatilization from Water:
 Henry LC: 6.11E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.008E+004 hours (419.8 days)
 Half-Life from Model Lake : 1.1E+005 hours (4584 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.14 68.5 1000 
 Water 40.7 360 1000 
 Soil 58.1 720 1000 
 Sediment 0.0746 3.24e+003 0 
 Persistence Time: 505 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out