ChemSpider 2D Image | Chlorobutanol | C4H7Cl3O

Chlorobutanol

  • Molecular FormulaC4H7Cl3O
  • Average mass177.457 Da
  • Monoisotopic mass175.956253 Da
  • ChemSpider ID13842993

More details:



Featured data source



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

1,1,1-Trichlor-2-methyl-2-propanol [German] [ACD/IUPAC Name]
1,1,1-Trichloro-2-methyl-2-propanol [ACD/IUPAC Name]
1,1,1-Trichloro-2-méthyl-2-propanol [French] [ACD/IUPAC Name]
1,1,1-Trichloro-2-methylpropan-2-ol [Wiki]
215-305-6 [EINECS]
249-042-3 [EINECS]
2-Propanol, 1,1,1-trichloro-2-methyl- [ACD/Index Name]
57-15-8 [RN]
Chlorobutanol [Wiki]
tert-Trichlorobutyl alcohol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

20801_RIEDEL [DBID]
36681_RIEDEL [DBID]
91210_FLUKA [DBID]
AI3-00048 [DBID]
AIDS017656 [DBID]
AIDS-017656 [DBID]
BRN 0878167 [DBID]
Caswell No. 185 [DBID]
D01942 [DBID]
EPA Pesticide Chemical Code 017501 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Stability:

      Stable. Generates toxic fumes on combustion. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22 Alfa Aesar A10181
      36 Alfa Aesar A10181
      36-60 Alfa Aesar A10181
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10181
      GHS07 Biosynth W-105484
      H302 Alfa Aesar A10181
      H302; H315; H319; H335 Biosynth W-105484
      P261; P305+P351+P338 Biosynth W-105484
      P264-P270-P301+P312-P330-P501a Alfa Aesar A10181
      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A10181
      Warning Biosynth W-105484
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A10181
  • Gas Chromatography
    • Retention Index (Kovats):

      898 (estimated with error: 89) NIST Spectra mainlib_187793, replib_228463, replib_70371, replib_250247
    • Retention Index (Normal Alkane):

      976 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 57158; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      949 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 57158; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
      1638 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 57158; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 167.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.6 mmHg at 25°C
Enthalpy of Vaporization: 47.0±6.0 kJ/mol
Flash Point: 61.8±25.9 °C
Index of Refraction: 1.491
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.45
ACD/KOC (pH 5.5): 332.99
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.45
ACD/KOC (pH 7.4): 332.98
Polar Surface Area: 20 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 126.3±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) =  2.09
    Log Kow (Exper. database match) =  2.03
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0918  (Modified Grain method)
    MP  (exp database):  97 deg C
    BP  (exp database):  167 deg C
    Subcooled liquid VP: 0.459 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3385
       log Kow used: 2.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8000 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9256 mg/L
    Wat Sol (Exper. database match) =  8000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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:   3.97E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.332E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (exp database)
  Log Kaw used:  -4.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.979
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0390
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8632  (months      )
   Biowin4 (Primary Survey Model) :   2.9830  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3235
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0355
 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):  61.2 Pa (0.459 mm Hg)
  Log Koa (Koawin est  ): 6.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-008 
       Octanol/air (Koa) model:  2.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-006 
       Mackay model           :  3.92E-006 
       Octanol/air (Koa) model:  0.000187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1736 E-12 cm3/molecule-sec
      Half-Life =     9.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.85E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.797
      Log Koc:  0.832 

 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 = 0.863 (BCF = 7.296)
       log Kow used: 2.03 (expkow database)

 Volatilization from Water:
    Henry LC:  3.97E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1966  hours   (81.91 days)
    Half-Life from Model Lake : 2.156E+004  hours   (898.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            219          1000       
   Water     26.7            1.44e+003    1000       
   Soil      71.9            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 1.34e+003 hr




                    

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