ChemSpider 2D Image | 1,1,3-Trichlorobutane | C4H7Cl3

1,1,3-Trichlorobutane

  • Molecular FormulaC4H7Cl3
  • Average mass161.457 Da
  • Monoisotopic mass159.961334 Da
  • ChemSpider ID102540

More details:

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

1,1,3-Trichlorbutan [German] [ACD/IUPAC Name]
1,1,3-Trichlorobutane [ACD/IUPAC Name]
1,1,3-Trichlorobutane [French] [ACD/IUPAC Name]
13279-87-3 [RN]
236-281-3 [EINECS]
Butane, 1,1,3-trichloro- [ACD/Index Name]
1,1,3-TRICHLORO-BUTANE
13373-28-9 [RN]
MFCD20542883

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

Density: 1.2±0.1 g/cm3
Boiling Point: 153.6±8.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 71.8±14.0 °C
Index of Refraction: 1.454
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.90
ACD/KOC (pH 5.5): 538.45
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.90
ACD/KOC (pH 7.4): 538.45
Polar Surface Area: 0 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 129.5±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  152 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  215.9
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  479.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-003  atm-m3/mole
   Group Method:   2.34E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.592E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -0.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3365
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3130  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1835
   Biowin6 (MITI Non-Linear Model):   0.0218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4068
 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):  445 Pa (3.34 mm Hg)
  Log Koa (Koawin est  ): 3.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E-009 
       Octanol/air (Koa) model:  6.64E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.43E-007 
       Mackay model           :  5.39E-007 
       Octanol/air (Koa) model:  5.31E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4213 E-12 cm3/molecule-sec
      Half-Life =     7.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    90.304 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193
      Log Koc:  2.286 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.491E-009  L/mol-sec
  Kb Half-Life at pH 8: 1.473E+007  years  
  Kb Half-Life at pH 7: 1.473E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.549 (BCF = 35.4)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000234 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.476  hours
    Half-Life from Model Lake :      155.4  hours   (6.474 days)

 Removal In Wastewater Treatment:
    Total removal:              14.44  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.66  percent
    Total to Air:                9.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.98            181          1000       
   Water     15.3            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 790 hr

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