ChemSpider 2D Image | Isobutanoyl chloride | C4H7ClO

Isobutanoyl chloride

  • Molecular FormulaC4H7ClO
  • Average mass106.551 Da
  • Monoisotopic mass106.018539 Da
  • ChemSpider ID56120

More details:






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

201-194-1 [EINECS]
2-Methylpropanoyl chloride [ACD/IUPAC Name]
2-Methylpropanoylchlorid [German] [ACD/IUPAC Name]
79-30-1 [RN]
Chlorure de 2-méthylpropanoyle [French] [ACD/IUPAC Name]
GVY1&1 [WLN]
Isobutanoyl chloride
Propanoyl chloride, 2-methyl- [ACD/Index Name]
2-amino-4-phenyl-5-pyrimidinecarboxylic acid ethyl ester
More...

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

6617F0VJZC [DBID]
139122_ALDRICH [DBID]
58420_FLUKA [DBID]
MFCD00000717 [DBID]
UN2395 [DBID]
UNII:6617F0VJZC [DBID]
ZINC01850092 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/1/1935 12:00:00 AM Alfa Aesar B24472
      11-35 Alfa Aesar B24472
      16-23-26-36-45 Alfa Aesar B24472
      3 Alfa Aesar B24472
      Danger Alfa Aesar B24472
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B24472
      H225-H314 Alfa Aesar B24472
      Highly Flammable/Corrosive/Moisture Sensitive/Stench/Store under inert gas SynQuest 2116-5-05
      Highly Flammable/Corrosive/Stench/Lachrymatory/Moisture Sensitive/Store under Argon SynQuest 2116-5-05
      Nov-35 Alfa Aesar B24472
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B24472
  • Gas Chromatography
    • Retention Index (Kovats):

      667 (estimated with error: 89) NIST Spectra mainlib_229222, replib_133575
    • Retention Index (Normal Alkane):

      672 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 79301; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 79301; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 90.9±8.0 °C at 760 mmHg
Vapour Pressure: 55.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 1.1±0.0 °C
Index of Refraction: 1.406
Molar Refractivity: 25.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.93
ACD/KOC (pH 5.5): 139.07
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.93
ACD/KOC (pH 7.4): 139.07
Polar Surface Area: 17 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 103.4±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  59.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -90 deg C
    BP  (exp database):  92 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.732e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75022 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 :   1.17E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -1.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6968
   Biowin2 (Non-Linear Model)     :   0.8169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9637  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6940  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3453
   Biowin6 (MITI Non-Linear Model):   0.3518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  7.64E+003 Pa (57.3 mm Hg)
  Log Koa (Koawin est  ): 1.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E-010 
       Octanol/air (Koa) model:  1.41E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-008 
       Mackay model           :  3.14E-008 
       Octanol/air (Koa) model:  1.13E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1908 E-12 cm3/molecule-sec
      Half-Life =     8.982 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.788 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.28E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.741
      Log Koc:  0.829 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.00117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.57  hours
    Half-Life from Model Lake :      103.7  hours   (4.32 days)

 Removal In Wastewater Treatment:
    Total removal:              33.82  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.27  percent
    Total to Air:               32.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.9            216          1000       
   Water     47.1            360          1000       
   Soil      13.9            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 150 hr




                    

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