ChemSpider 2D Image | 1,3-Dichloro-2-(chloromethoxy)propane | C4H7Cl3O

1,3-Dichloro-2-(chloromethoxy)propane

  • Molecular FormulaC4H7Cl3O
  • Average mass177.457 Da
  • Monoisotopic mass175.956253 Da
  • ChemSpider ID4481417

More details:

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

1,3-Dichlor-2-(chlormethoxy)propan [German] [ACD/IUPAC Name]
1,3-Dichloro-2-(chloromethoxy)propane [ACD/IUPAC Name]
1,3-Dichloro-2-(chlorométhoxy)propane [French] [ACD/IUPAC Name]
Chloromethyl 1,3-dichloropropan-2-yl ether
Propane, 1,3-dichloro-2-(chloromethoxy)- [ACD/Index Name]
2-(chloromethoxy)-1,3-dichloropropane
53883-86-6 [RN]
MFCD20621461
PROPANE,1,3-DICHLORO-2-(CHLOROMETHOXY)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 221.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 89.8±23.3 °C
Index of Refraction: 1.456
Molar Refractivity: 36.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.75
ACD/KOC (pH 5.5): 272.79
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.75
ACD/KOC (pH 7.4): 272.79
Polar Surface Area: 9 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 135.5±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.17  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1859
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -2.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0185
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2788  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2865
   Biowin6 (MITI Non-Linear Model):   0.0313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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):  21.1 Pa (0.158 mm Hg)
  Log Koa (Koawin est  ): 4.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  4.97E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-006 
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  3.97E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4794 E-12 cm3/molecule-sec
      Half-Life =     7.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    86.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.37
      Log Koc:  1.404 

 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 = 0.638 (BCF = 4.345)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.64E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.11  hours
    Half-Life from Model Lake :      254.7  hours   (10.61 days)

 Removal In Wastewater Treatment:
    Total removal:               5.39  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                3.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.04            174          1000       
   Water     35.1            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 547 hr

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