ChemSpider 2D Image | t-butylacetyl chloride | C6H11ClO

t-butylacetyl chloride

  • Molecular FormulaC6H11ClO
  • Average mass134.604 Da
  • Monoisotopic mass134.049850 Da
  • ChemSpider ID73548

More details:

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

216-904-5 [EINECS]
3,3-Dimethylbutanoyl chloride [ACD/IUPAC Name]
3,3-Dimethylbutanoylchlorid [German] [ACD/IUPAC Name]
3,3-Dimethylbutyryl Chloride
7065-46-5 [RN]
Butanoyl chloride, 3,3-dimethyl- [ACD/Index Name]
Chlorure de 3,3-diméthylbutanoyle [French] [ACD/IUPAC Name]
t-butylacetyl chloride
tert-Butylacetyl chloride
[7065-46-5] [RN]
More...

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

MFCD00000737 [DBID]
19405_FLUKA [DBID]
B88802_ALDRICH [DBID]
ZINC02242608 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 131.8±8.0 °C at 760 mmHg
Vapour Pressure: 9.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 30.2±10.9 °C
Index of Refraction: 1.423
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.35
ACD/KOC (pH 5.5): 390.94
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.35
ACD/KOC (pH 7.4): 390.94
Polar Surface Area: 17 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 26.7±3.0 dyne/cm
Molar Volume: 136.1±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  12.3  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  130 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5829
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11737 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.737E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -1.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4995
   Biowin2 (Non-Linear Model)     :   0.3484
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6896  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4300
   Biowin6 (MITI Non-Linear Model):   0.3838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2891
 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):  1.52E+003 Pa (11.4 mm Hg)
  Log Koa (Koawin est  ): 2.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-009 
       Octanol/air (Koa) model:  6.95E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.13E-008 
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  5.56E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5788 E-12 cm3/molecule-sec
      Half-Life =    18.479 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.15E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.38
      Log Koc:  1.240 

 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 = 0.364 (BCF = 2.31)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00207 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.512  hours
    Half-Life from Model Lake :      113.8  hours   (4.741 days)

 Removal In Wastewater Treatment:
    Total removal:              46.33  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.15  percent
    Total to Air:               45.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40.3            444          1000       
   Water     48.1            900          1000       
   Soil      11.5            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 180 hr

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