ChemSpider 2D Image | (2R)-1,2-Dichloropropane | C3H6Cl2

(2R)-1,2-Dichloropropane

  • Molecular FormulaC3H6Cl2
  • Average mass112.986 Da
  • Monoisotopic mass111.984657 Da
  • ChemSpider ID393311

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-1,2-Dichloropropane [ACD/IUPAC Name]
(2R)-1,2-Dichloropropane [French] [ACD/IUPAC Name]
(2R)-1,2-Dichlorpropan [German] [ACD/IUPAC Name]
[R,(+)]-1,2-dichloropropane
82109-95-3 [RN]
Propane, 1,2-dichloro-, (2R)- [ACD/Index Name]
(2R)-dichloro-1,2 propane
(R)-1,2-DCP
(R)-1,2-dichloropropane
(R)-propylene dichloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RRZ023OFWL [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: 94.5±8.0 °C at 760 mmHg
Vapour Pressure: 53.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.0±3.0 kJ/mol
Flash Point: 4.4±0.0 °C
Index of Refraction: 1.420
Molar Refractivity: 25.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.16
ACD/KOC (pH 5.5): 288.05
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.16
ACD/KOC (pH 7.4): 288.05
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 101.2±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) =  2.25
    Log Kow (Exper. database match) =  1.98
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  101.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  45.4  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -100 deg C
    BP  (exp database):  95.5 deg C
    VP  (exp database):  5.33E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2166
       log Kow used: 1.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2800 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2193 mg/L
    Wat Sol (Exper. database match) =  2800.00
       Exper. Ref:  HORVATH,AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-002  atm-m3/mole
   Group Method:   3.15E-004  atm-m3/mole
   Exper Database: 2.82E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.116E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (exp database)
  Log Kaw used:  -0.938  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.918
      Log Koa (experimental database):  2.960

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4710
   Biowin2 (Non-Linear Model)     :   0.0910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3773
   Biowin6 (MITI Non-Linear Model):   0.1591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5873
 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):  7.11E+003 Pa (53.3 mm Hg)
  Log Koa (Exp database): 2.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-010 
       Octanol/air (Koa) model:  2.24E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-008 
       Mackay model           :  3.38E-008 
       Octanol/air (Koa) model:  1.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4421 E-12 cm3/molecule-sec
      Half-Life =    24.192 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.45E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.803E-007  L/mol-sec
  Kb Half-Life at pH 8: 5.775E+004  years  
  Kb Half-Life at pH 7: 5.775E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.825 (BCF = 6.677)
       log Kow used: 1.98 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00282 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.305  hours
    Half-Life from Model Lake :      103.4  hours   (4.307 days)

 Removal In Wastewater Treatment:
    Total removal:              53.67  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.26  percent
    Total to Air:               52.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.6            581          1000       
   Water     43.5            900          1000       
   Soil      17.8            1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 194 hr

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