ChemSpider 2D Image | 1,1,1-Trichloro-2-butanol | C4H7Cl3O

1,1,1-Trichloro-2-butanol

  • Molecular FormulaC4H7Cl3O
  • Average mass177.457 Da
  • Monoisotopic mass175.956253 Da
  • ChemSpider ID10468743

More details:

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

1,1,1-Trichlor-2-butanol [German] [ACD/IUPAC Name]
1,1,1-Trichloro-2-butanol [ACD/IUPAC Name]
1,1,1-Trichloro-2-butanol [French] [ACD/IUPAC Name]
2-Butanol, 1,1,1-trichloro- [ACD/Index Name]
6111-61-1 [RN]
MFCD09991493

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

Density: 1.4±0.0 g/cm3
Boiling Point: 186.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 49.2±0.0 kJ/mol
Flash Point: 66.3±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 36.6±0.0 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.55
ACD/KOC (pH 5.5): 236.59
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.55
ACD/KOC (pH 7.4): 236.59
Polar Surface Area: 20 Å2
Polarizability: 14.5±0.0 10-24cm3
Surface Tension: 38.7±0.0 dyne/cm
Molar Volume: 126.6±0.0 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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.409  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  171 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2819
       log Kow used: 2.12 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6302.4 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.75E-007  atm-m3/mole
   Group Method:   6.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.388E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -4.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3037
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2353  (months      )
   Biowin4 (Primary Survey Model) :   3.2659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4154
   Biowin6 (MITI Non-Linear Model):   0.0594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3712
 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):  48.5 Pa (0.364 mm Hg)
  Log Koa (Koawin est  ): 7.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-008 
       Octanol/air (Koa) model:  2.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-006 
       Mackay model           :  4.95E-006 
       Octanol/air (Koa) model:  0.00023 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0324 E-12 cm3/molecule-sec
      Half-Life =     5.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.023
      Log Koc:  0.955 

 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 = 0.935 (BCF = 8.606)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1272  hours   (52.98 days)
    Half-Life from Model Lake : 1.398E+004  hours   (582.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.38            126          1000       
   Water     25.8            1.44e+003    1000       
   Soil      72.8            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 1.3e+003 hr

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