ChemSpider 2D Image | ONO-RS-082 | C21H22ClNO3

ONO-RS-082

  • Molecular FormulaC21H22ClNO3
  • Average mass371.857 Da
  • Monoisotopic mass371.128815 Da
  • ChemSpider ID4942870

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Chlor-2-{[(2E)-3-(4-pentylphenyl)-2-propenoyl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-Chloro-2-{[(2E)-3-(4-pentylphenyl)-2-propenoyl]amino}benzoic acid [ACD/IUPAC Name]
99754-06-0 [RN]
Acide 4-chloro-2-{[(2E)-3-(4-pentylphényl)-2-propenoyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-2-[[(2E)-1-oxo-3-(4-pentylphenyl)-2-propen-1-yl]amino]- [ACD/Index Name]
ONO-RS-082
(e)-4-chloro-2-(3-(4-pentylphenyl)acrylamido)benzoic acid
(E)-4-chloro-2-(3-(4-pentylphenyl)acrylamido)benzoic acid(WXC06363)
2-(4-amylcinnamoyl)amino-4-chlorobenzoic acid
2-(p-amylcinnamoyl)amino-4-chlorobenzoic acid
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 580.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 304.9±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 8.18
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 1367.86
    ACD/KOC (pH 5.5): 1492.34
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 153.99
    ACD/KOC (pH 7.4): 168.00
    Polar Surface Area: 66 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 298.2±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-012  (Modified Grain method)
    Subcooled liquid VP: 6.19E-010 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):  0.0037
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067261 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.597E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -12.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9382
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2785
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1247
 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):  8.25E-008 Pa (6.19E-010 mm Hg)
  Log Koa (Koawin est  ): 19.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.3 
       Octanol/air (Koa) model:  1.09E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2173 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.8773 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.114 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.925 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8421
      Log Koc:  3.925 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+011  hours   (6.315E+009 days)
    Half-Life from Model Lake : 1.653E+012  hours   (6.889E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       5.88e-005       5.03         1000       
   Water     1.73            900          1000       
   Soil      40.9            1.8e+003     1000       
   Sediment  57.4            8.1e+003     0          
     Persistence Time: 4.02e+003 hr

    Click to predict properties on the Chemicalize site


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