(2S)-2-Chloro-1-propanol

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Experimental Physico-chemical Properties
- Experimental Boiling Point:
  
  70.3 °C / 75 mmHg (146.4814 °C / 760 mmHg) Sigma-Aldrich ALDRICH-296708
- Experimental Refraction Index:
  
  1.438 Sigma-Aldrich ALDRICH-296708

Gas Chromatography

Retention Index (Normal Alkane):

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.1±0.1 g/cm³
Boiling Point:	133.5±0.0 °C at 760 mmHg
Vapour Pressure:	3.7±0.5 mmHg at 25°C
Enthalpy of Vaporization:	43.2±6.0 kJ/mol
Flash Point:	44.4±0.0 °C
Index of Refraction:	1.424
Molar Refractivity:	22.3±0.3 cm³
#H bond acceptors:	1
#H bond donors:	1
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	0.27
ACD/LogD (pH 5.5):	0.32
ACD/BCF (pH 5.5):	1.04
ACD/KOC (pH 5.5):	35.81
ACD/LogD (pH 7.4):	0.32
ACD/BCF (pH 7.4):	1.04
ACD/KOC (pH 7.4):	35.81
Polar Surface Area:	20 Å²
Polarizability:	8.8±0.5 10^-24cm³
Surface Tension:	29.8±3.0 dyne/cm
Molar Volume:	87.3±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):  126.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  133.5 deg C
    VP  (exp database):  5.25E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.382e+005
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-006  atm-m3/mole
   Group Method:   1.69E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.033E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -4.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7499
   Biowin2 (Non-Linear Model)     :   0.7173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9770  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5923
   Biowin6 (MITI Non-Linear Model):   0.6249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7348
 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):  700 Pa (5.25 mm Hg)
  Log Koa (Koawin est  ): 4.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-009 
       Octanol/air (Koa) model:  1.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-007 
       Mackay model           :  3.43E-007 
       Octanol/air (Koa) model:  9.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2726 E-12 cm3/molecule-sec
      Half-Life =     4.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.49E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 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:  1.69E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3369  hours   (140.4 days)
    Half-Life from Model Lake : 3.684E+004  hours   (1535 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            113          1000       
   Water     40.4            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 472 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):  126.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  133.5 deg C
    VP  (exp database):  5.25E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.382e+005
       log Kow used: 0.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-006  atm-m3/mole
   Group Method:   1.69E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.033E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.53  (KowWin est)
  Log Kaw used:  -4.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7499
   Biowin2 (Non-Linear Model)     :   0.7173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9770  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5923
   Biowin6 (MITI Non-Linear Model):   0.6249
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7348
 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):  700 Pa (5.25 mm Hg)
  Log Koa (Koawin est  ): 4.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-009 
       Octanol/air (Koa) model:  1.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-007 
       Mackay model           :  3.43E-007 
       Octanol/air (Koa) model:  9.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2726 E-12 cm3/molecule-sec
      Half-Life =     4.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.49E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.048
      Log Koc:  0.311 

 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:  1.69E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3369  hours   (140.4 days)
    Half-Life from Model Lake : 3.684E+004  hours   (1535 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.41            113          1000       
   Water     40.4            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 472 hr

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Experimental Boiling Point:

Experimental Refraction Index:

Retention Index (Normal Alkane):

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