ChemSpider 2D Image | Acryloyl chloride | C3H3ClO

Acryloyl chloride

  • Molecular FormulaC3H3ClO
  • Average mass90.508 Da
  • Monoisotopic mass89.987244 Da
  • ChemSpider ID12588

More details:

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

212-399-0 [EINECS]
2-Propenoyl chloride [ACD/Index Name]
814-68-6 [RN]
8K23O56TG5
Acryloyl chloride [ACD/IUPAC Name] [Wiki]
Acryloylchlorid [German] [ACD/IUPAC Name]
Chlorid kyseliny akrylove [Czech]
Chlorure d'acryloyle [French] [ACD/IUPAC Name]
MFCD00000731 [MDL number]
prop-2-enoyl chloride
More...

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

01780_FLUKA [DBID]
549797_ALDRICH [DBID]
A24109_ALDRICH [DBID]
BRN 0635744 [DBID]
HSDB 6330 [DBID]
NSC 93770 [DBID]
NSC93770 [DBID]
ZINC01609475 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 75.5±0.0 °C at 760 mmHg
Vapour Pressure: 104.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.7±3.0 kJ/mol
Flash Point: 16.1±0.0 °C
Index of Refraction: 1.417
Molar Refractivity: 20.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.99
ACD/KOC (pH 5.5): 93.79
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.99
ACD/KOC (pH 7.4): 93.79
Polar Surface Area: 17 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 25.8±3.0 dyne/cm
Molar Volume: 81.7±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) =  0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  80.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  115  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  75.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.863e+004
       log Kow used: 0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15331 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 :   3.51E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.17  (KowWin est)
  Log Kaw used:  -1.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7045
   Biowin2 (Non-Linear Model)     :   0.8486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9992  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4614
   Biowin6 (MITI Non-Linear Model):   0.4996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6155
 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):  1.49E+004 Pa (112 mm Hg)
  Log Koa (Koawin est  ): 2.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-010 
       Octanol/air (Koa) model:  2.53E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-009 
       Mackay model           :  1.61E-008 
       Octanol/air (Koa) model:  2.02E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2050 E-12 cm3/molecule-sec
      Half-Life =     1.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.944 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.17E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272
      Log Koc:  0.631 

 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: 0.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000351 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.558  hours
    Half-Life from Model Lake :      107.7  hours   (4.486 days)

 Removal In Wastewater Treatment:
    Total removal:              15.45  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.55  percent
    Total to Air:               13.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.4            23.7         1000       
   Water     55.1            360          1000       
   Soil      33.4            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 156 hr

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