ChemSpider 2D Image | 3-Carbamoyl-2-oxo-2H-chromen-7-yl (2E)-3-(3-nitrophenyl)acrylate | C19H12N2O7

3-Carbamoyl-2-oxo-2H-chromen-7-yl (2E)-3-(3-nitrophenyl)acrylate

  • Molecular FormulaC19H12N2O7
  • Average mass380.308 Da
  • Monoisotopic mass380.064453 Da
  • ChemSpider ID12130603

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3-Nitrophényl)acrylate de 3-carbamoyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(3-nitrophenyl)-, 3-(aminocarbonyl)-2-oxo-2H-1-benzopyran-7-yl ester, (2E)- [ACD/Index Name]
3-Carbamoyl-2-oxo-2H-chromen-7-yl (2E)-3-(3-nitrophenyl)acrylate [ACD/IUPAC Name]
3-Carbamoyl-2-oxo-2H-chromen-7-yl-(2E)-3-(3-nitrophenyl)acrylat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.0 g/cm3
Boiling Point: 710.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±0.0 kJ/mol
Flash Point: 383.6±0.0 °C
Index of Refraction: 1.693
Molar Refractivity: 96.6±0.0 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.53
ACD/KOC (pH 5.5): 430.05
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.53
ACD/KOC (pH 7.4): 430.05
Polar Surface Area: 142 Å2
Polarizability: 38.3±0.0 10-24cm3
Surface Tension: 74.3±0.0 dyne/cm
Molar Volume: 251.8±0.0 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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-014  (Modified Grain method)
    Subcooled liquid VP: 3.38E-011 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):  63.97
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.110E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -16.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8200
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8540  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2833
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4907
 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):  4.51E-009 Pa (3.38E-011 mm Hg)
  Log Koa (Koawin est  ): 18.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  666 
       Octanol/air (Koa) model:  3.6E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5642 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  37.2242 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.713 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.448 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.150000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     8.731 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4468
      Log Koc:  3.650 

 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 = 0.573 (BCF = 3.738)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.533E+015  hours   (6.386E+013 days)
    Half-Life from Model Lake : 1.672E+016  hours   (6.966E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.93e-007       4.01         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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