ChemSpider 2D Image | (R)-1-Chloro-2-propanol | C3H7ClO

(R)-1-Chloro-2-propanol

  • Molecular FormulaC3H7ClO
  • Average mass94.540 Da
  • Monoisotopic mass94.018539 Da
  • ChemSpider ID5366597

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2R)-1-Chlor-2-propanol [German] [ACD/IUPAC Name]
(2R)-1-Chloro-2-propanol [ACD/IUPAC Name]
(2R)-1-Chloro-2-propanol [French] [ACD/IUPAC Name]
(2R)-1-Chloropropan-2-ol
(R)-1-Chloro-2-propanol
(S)-1-Chloro-2-propanol
2-Propanol, 1-chloro-, (2R)- [ACD/Index Name]
(R)-1-Chloropropan-2-ol
[19141-39-0] [RN]
127-00-4 [RN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02015515 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 126.5±0.0 °C at 760 mmHg
    Vapour Pressure: 5.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.5±6.0 kJ/mol
    Flash Point: 54.5±15.3 °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): 0.35
    ACD/BCF (pH 5.5): 1.09
    ACD/KOC (pH 5.5): 37.02
    ACD/LogD (pH 7.4): 0.35
    ACD/BCF (pH 7.4): 1.09
    ACD/KOC (pH 7.4): 37.02
    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):  131.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  127 deg C
    VP  (exp database):  4.90E+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:   2.45E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.321E-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):  653 Pa (4.9 mm Hg)
  Log Koa (Koawin est  ): 4.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.59E-009 
       Octanol/air (Koa) model:  1.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-007 
       Mackay model           :  3.67E-007 
       Octanol/air (Koa) model:  9.75E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1882 E-12 cm3/molecule-sec
      Half-Life =     3.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.67E-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:  2.45E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2325  hours   (96.86 days)
    Half-Life from Model Lake : 2.544E+004  hours   (1060 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       2.77            80.5         1000       
   Water     41.5            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0783          3.24e+003    0          
     Persistence Time: 442 hr

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