ChemSpider 2D Image | 1,2-Dichloropropanol | C3H6Cl2O

1,2-Dichloropropanol

  • Molecular FormulaC3H6Cl2O
  • Average mass128.985 Da
  • Monoisotopic mass127.979568 Da
  • ChemSpider ID159929

More details:

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

1,2-Dichlor-1-propanol [German] [ACD/IUPAC Name]
1,2-Dichloro-1-propanol [ACD/IUPAC Name]
1,2-Dichloro-1-propanol [French] [ACD/IUPAC Name]
1,2-Dichloropropanol
1-Propanol, 1,2-dichloro- [ACD/Index Name]
77617-14-2 [RN]
Propanol, 1,2-dichloro-
108026-03-5 [RN]
PROPANOL, 1,2-DICHLORO-(9CI)

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

Q070T88YEI [DBID]
UNII:Q070T88YEI [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 166.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.9±6.0 kJ/mol
Flash Point: 85.7±17.2 °C
Index of Refraction: 1.459
Molar Refractivity: 27.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.92
ACD/KOC (pH 5.5): 75.00
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.92
ACD/KOC (pH 7.4): 74.98
Polar Surface Area: 20 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 99.1±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.42e+004
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0193e+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 :   5.89E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.562E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -4.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6221
   Biowin2 (Non-Linear Model)     :   0.1961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3908
   Biowin6 (MITI Non-Linear Model):   0.1608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5283
 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):  133 Pa (1 mm Hg)
  Log Koa (Koawin est  ): 5.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-008 
       Octanol/air (Koa) model:  5.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-007 
       Mackay model           :  1.8E-006 
       Octanol/air (Koa) model:  4.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3832 E-12 cm3/molecule-sec
      Half-Life =     7.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.232
      Log Koc:  0.509 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1130  hours   (47.09 days)
    Half-Life from Model Lake : 1.242E+004  hours   (517.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.94            186          1000       
   Water     48.2            900          1000       
   Soil      48.7            1.8e+003     1000       
   Sediment  0.0973          8.1e+003     0          
     Persistence Time: 692 hr

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