ChemSpider 2D Image | 1,3-Dichloro-2-propanyl carbonochloridate | C4H5Cl3O2

1,3-Dichloro-2-propanyl carbonochloridate

  • Molecular FormulaC4H5Cl3O2
  • Average mass191.440 Da
  • Monoisotopic mass189.935516 Da
  • ChemSpider ID13688909

More details:

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

1,3-Dichlor-2-propanylcarbonochloridat [German] [ACD/IUPAC Name]
1,3-Dichloro-2-propanyl carbonochloridate [ACD/IUPAC Name]
Carbonochloridate de 1,3-dichloro-2-propanyle [French] [ACD/IUPAC Name]
Carbonochloridic acid, 2-chloro-1-(chloromethyl)ethyl ester [ACD/Index Name]
1,3-dichloropropan-2-yl carbonochloridate
1,3-dichloropropan-2-yl chloroformate
55183-48-7 [RN]
MFCD16622204 [MDL number]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 225.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 98.1±20.8 °C
Index of Refraction: 1.468
Molar Refractivity: 36.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.50
ACD/KOC (pH 5.5): 420.58
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.50
ACD/KOC (pH 7.4): 420.58
Polar Surface Area: 26 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 132.6±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.164  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2282
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4393.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.810E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -1.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4336
   Biowin2 (Non-Linear Model)     :   0.0318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1929
   Biowin6 (MITI Non-Linear Model):   0.0287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6929
 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):  20.3 Pa (0.152 mm Hg)
  Log Koa (Koawin est  ): 3.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-007 
       Octanol/air (Koa) model:  4.14E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-006 
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  3.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2754 E-12 cm3/molecule-sec
      Half-Life =     8.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   100.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.47
      Log Koc:  1.658 

 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 = 0.496 (BCF = 3.13)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000515 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.985  hours
    Half-Life from Model Lake :      148.6  hours   (6.191 days)

 Removal In Wastewater Treatment:
    Total removal:              20.13  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.60  percent
    Total to Air:               18.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       23.3            201          1000       
   Water     43.4            900          1000       
   Soil      33.2            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 249 hr

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