ChemSpider 2D Image | Bis(3-chloropropyl) ether | C6H12Cl2O

Bis(3-chloropropyl) ether

  • Molecular FormulaC6H12Cl2O
  • Average mass171.065 Da
  • Monoisotopic mass170.026520 Da
  • ChemSpider ID11877

More details:

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

1-Chlor-3-(3-chlorpropoxy)propan [German] [ACD/IUPAC Name]
1-Chloro-3-(3-chloropropoxy)propane [ACD/IUPAC Name]
1-Chloro-3-(3-chloropropoxy)propane [French] [ACD/IUPAC Name]
1-Chloro-3-(3-chloro-propoxy)-propane
211-088-7 [EINECS]
629-36-7 [RN]
Bis(3-chloropropyl) ether
Propane, 1,1'-oxybis[3-chloro- [ACD/Index Name]
1,1'-Oxybis(3-chloropropane)
1,1'-Oxybis[3-chloropropane]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC 6249 [DBID]
NSC6249 [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: 210.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.8±3.0 kJ/mol
Flash Point: 51.8±19.8 °C
Index of Refraction: 1.440
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.19
ACD/KOC (pH 5.5): 330.27
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.19
ACD/KOC (pH 7.4): 330.27
Polar Surface Area: 9 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 156.7±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.161  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  216 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  412.2
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  912.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-004  atm-m3/mole
   Group Method:   8.29E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.792E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -1.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0960
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5034
   Biowin6 (MITI Non-Linear Model):   0.2277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7055
 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):  19.9 Pa (0.149 mm Hg)
  Log Koa (Koawin est  ): 4.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  6.27E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-006 
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  5.01E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2424 E-12 cm3/molecule-sec
      Half-Life =     0.620 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.444 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.86
      Log Koc:  1.706 

 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 = 1.255 (BCF = 18)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      925.1  hours   (38.54 days)
    Half-Life from Model Lake :  1.02E+004  hours   (425.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.586           14.9         1000       
   Water     22.3            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.197           8.1e+003     0          
     Persistence Time: 977 hr

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