Found 32 results

Search term: MF = 'C_{5}H_{9}Cl_{3}O'
ChemSpider 2D Image | 1,1,1-Trichloro-3-methyl-2-butanol | C5H9Cl3O

1,1,1-Trichloro-3-methyl-2-butanol

  • Molecular FormulaC5H9Cl3O
  • Average mass191.483 Da
  • Monoisotopic mass189.971893 Da
  • ChemSpider ID15098835

More details:

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

1,1,1-Trichlor-3-methyl-2-butanol [German] [ACD/IUPAC Name]
1,1,1-Trichloro-3-methyl-2-butanol [ACD/IUPAC Name]
1,1,1-Trichloro-3-méthyl-2-butanol [French] [ACD/IUPAC Name]
2-Butanol, 1,1,1-trichloro-3-methyl- [ACD/Index Name]
32766-45-3 [RN]
MFCD09991492
α-(trichloromethyl)isobutyl alcohol

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

Density: 1.3±0.0 g/cm3
Boiling Point: 199.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 50.7±0.0 kJ/mol
Flash Point: 74.6±0.0 °C
Index of Refraction: 1.485
Molar Refractivity: 41.2±0.0 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 56.06
ACD/KOC (pH 5.5): 621.27
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 56.06
ACD/KOC (pH 7.4): 621.27
Polar Surface Area: 20 Å2
Polarizability: 16.3±0.0 10-24cm3
Surface Tension: 36.6±0.0 dyne/cm
Molar Volume: 143.5±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.178  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1058
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3309.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-007  atm-m3/mole
   Group Method:   1.04E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.239E-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:  -4.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2970
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2043  (months      )
   Biowin4 (Primary Survey Model) :   3.2456  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2740
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0998
 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):  21.2 Pa (0.159 mm Hg)
  Log Koa (Koawin est  ): 7.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  5.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-006 
       Mackay model           :  1.13E-005 
       Octanol/air (Koa) model:  0.000455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4370 E-12 cm3/molecule-sec
      Half-Life =     3.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.344 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.24
      Log Koc:  1.154 

 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 = 1.256 (BCF = 18.04)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      780.4  hours   (32.52 days)
    Half-Life from Model Lake :       8630  hours   (359.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            74.7         1000       
   Water     19.5            1.44e+003    1000       
   Soil      79.2            2.88e+003    1000       
   Sediment  0.18            1.3e+004     0          
     Persistence Time: 1.45e+003 hr

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