ChemSpider 2D Image | Butyryl chloride | C4H7ClO

Butyryl chloride

  • Molecular FormulaC4H7ClO
  • Average mass106.551 Da
  • Monoisotopic mass106.018539 Da
  • ChemSpider ID8523

More details:



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

141-75-3 [RN]
205-498-5 [EINECS]
Butanoyl chloride [ACD/Index Name] [ACD/IUPAC Name]
Butanoylchlorid [German] [ACD/IUPAC Name]
Butyric acid chloride
Butyryl chloride [Wiki]
Chlorure de butanoyle [French] [ACD/IUPAC Name]
cloreto de butirila [Portuguese]
n-Butyric acid chloride
n-Butyryl chloride
More...

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

109614_ALDRICH [DBID]
19310_FLUKA [DBID]
236349_ALDRICH [DBID]
CCRIS 5989 [DBID]
HSDB 6016 [DBID]
MFCD00000752 [DBID]
NCGC00091749-01 [DBID]
UN2353 [DBID]
ZINC02040974 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 102.9±3.0 °C at 760 mmHg
Vapour Pressure: 32.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.2±3.0 kJ/mol
Flash Point: 21.7±0.0 °C
Index of Refraction: 1.409
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.19
ACD/KOC (pH 5.5): 170.32
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.19
ACD/KOC (pH 7.4): 170.32
Polar Surface Area: 17 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 26.9±3.0 dyne/cm
Molar Volume: 103.1±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  107.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -89 deg C
    BP  (exp database):  102 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.095e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44765 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]:  1.363E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -1.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.830
      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)    :   0.4944
   Biowin6 (MITI Non-Linear Model):   0.5813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  5.04E+003 Pa (37.8 mm Hg)
  Log Koa (Koawin est  ): 1.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-010 
       Octanol/air (Koa) model:  1.66E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.15E-008 
       Mackay model           :  4.76E-008 
       Octanol/air (Koa) model:  1.33E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8869 E-12 cm3/molecule-sec
      Half-Life =     2.752 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.46E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.878
      Log Koc:  0.896 

 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: 0.51 (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       29.1            66           1000       
   Water     54.4            360          1000       
   Soil      16.3            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 130 hr




                    

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