ChemSpider 2D Image | (2S)-2,3-Dichloro-1-propanol | C3H6Cl2O

(2S)-2,3-Dichloro-1-propanol

  • Molecular FormulaC3H6Cl2O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5290463
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2,3-Dichlor-1-propanol [German] [ACD/IUPAC Name]
(2S)-2,3-Dichloro-1-propanol [ACD/IUPAC Name]
(2S)-2,3-Dichloro-1-propanol [French] [ACD/IUPAC Name]
(2S)-2,3-DICHLOROPROPAN-1-OL
1-Propanol, 2,3-dichloro-, (2S)- [ACD/Index Name]
(s)-2,3-dichloro-1-propanol
1-PROPANOL, 2,3-DICHLORO-, (S)-
2,3-Dichloro-1-propanol [ACD/IUPAC Name]
210-470-0 [EINECS]
616-23-9 [RN]
More...

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

ZINC02034404 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.191  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  184 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.422e+004
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  60820 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:   3.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.048E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -4.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.398
      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)    :   0.5399
   Biowin6 (MITI Non-Linear Model):   0.3290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8257
 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):  22.7 Pa (0.17 mm Hg)
  Log Koa (Koawin est  ): 5.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  6.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-006 
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  4.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7710 E-12 cm3/molecule-sec
      Half-Life =     6.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    72.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.957
      Log Koc:  0.597 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.837E+005  hours   (7654 days)
    Half-Life from Model Lake : 2.004E+006  hours   (8.35E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0481          145          1000       
   Water     42.8            900          1000       
   Soil      57.1            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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