ChemSpider 2D Image | (2E)-3-(2-Nitrophenyl)acryloyl chloride | C9H6ClNO3

(2E)-3-(2-Nitrophenyl)acryloyl chloride

  • Molecular FormulaC9H6ClNO3
  • Average mass211.602 Da
  • Monoisotopic mass211.003616 Da
  • ChemSpider ID11635249

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(2-Nitrophenyl)-2-propenoyl chloride
(2E)-3-(2-Nitrophenyl)acryloyl chloride [ACD/IUPAC Name]
(2E)-3-(2-Nitrophenyl)acryloylchlorid [German] [ACD/IUPAC Name]
(2E)-3-(2-nitrophenyl)prop-2-enoyl chloride
141236-47-7 [RN]
2-Propenoyl chloride, 3-(2-nitrophenyl)-, (2E)- [ACD/Index Name]
Chlorure de (2E)-3-(2-nitrophényl)acryloyle [French] [ACD/IUPAC Name]
(E)-3-(2-nitrophenyl)prop-2-enoyl chloride
[141236-47-7] [RN]
2-propenoyl chloride, 3-(2-nitrophenyl), (2E)
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 352.9±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.8±3.0 kJ/mol
    Flash Point: 167.3±23.2 °C
    Index of Refraction: 1.629
    Molar Refractivity: 53.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.76
    ACD/KOC (pH 5.5): 602.91
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.76
    ACD/KOC (pH 7.4): 602.91
    Polar Surface Area: 63 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 150.8±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000141  (Modified Grain method)
    Subcooled liquid VP: 0.000723 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  644.4
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.19 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 :   6.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.092E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -5.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3418
   Biowin2 (Non-Linear Model)     :   0.0755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5620  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0597
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0933
 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):  0.0964 Pa (0.000723 mm Hg)
  Log Koa (Koawin est  ): 7.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-005 
       Octanol/air (Koa) model:  4.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00112 
       Mackay model           :  0.00248 
       Octanol/air (Koa) model:  0.000323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9691 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  22.6291 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.428 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.3
      Log Koc:  2.306 

 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 = 0.546 (BCF = 3.515)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+004  hours   (572.4 days)
    Half-Life from Model Lake :   1.5E+005  hours   (6250 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.31            8.62         1000       
   Water     35.2            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0959          8.1e+003     0          
     Persistence Time: 868 hr

    Click to predict properties on the Chemicalize site


    Advertisement