ChemSpider 2D Image | N-Allyl-1-oxo-4-phenyl-1H-isochromene-3-carboxamide | C19H15NO3

N-Allyl-1-oxo-4-phenyl-1H-isochromene-3-carboxamide

  • Molecular FormulaC19H15NO3
  • Average mass305.327 Da
  • Monoisotopic mass305.105194 Da
  • ChemSpider ID4954219

More details:

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

1H-2-Benzopyran-3-carboxamide, 1-oxo-4-phenyl-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-1-oxo-4-phenyl-1H-isochromen-3-carboxamid [German] [ACD/IUPAC Name]
N-Allyl-1-oxo-4-phenyl-1H-isochromene-3-carboxamide [ACD/IUPAC Name]
N-Allyl-1-oxo-4-phényl-1H-isochromène-3-carboxamide [French] [ACD/IUPAC Name]
1H-2-Benzopyran-3-carboxamide, 1-oxo-4-phenyl-N-2-propenyl-
41571-18-0 [RN]
4-Phenyl-3-isocoumarinic acid allylamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.5±30.1 °C
Index of Refraction: 1.618
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 184.08
ACD/KOC (pH 5.5): 1455.11
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 184.08
ACD/KOC (pH 7.4): 1455.11
Polar Surface Area: 55 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 245.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-011  (Modified Grain method)
    Subcooled liquid VP: 7.55E-009 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):  188.9
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  141.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -9.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1146
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8465  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4161
   Biowin6 (MITI Non-Linear Model):   0.2041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3952
 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):  1.01E-006 Pa (7.55E-009 mm Hg)
  Log Koa (Koawin est  ): 11.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98 
       Octanol/air (Koa) model:  0.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6337 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.653 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.400000 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.042 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.212E+004
      Log Koc:  4.345 

 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 = 0.906 (BCF = 8.062)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.495E+008  hours   (1.04E+007 days)
    Half-Life from Model Lake : 2.722E+009  hours   (1.134E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.00572         0.792        1000       
   Water     22.4            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.0966          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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