ChemSpider 2D Image | Methyl 2-({[(3S)-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]carbonyl}amino)benzoate | C19H17NO5

Methyl 2-({[(3S)-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]carbonyl}amino)benzoate

  • Molecular FormulaC19H17NO5
  • Average mass339.342 Da
  • Monoisotopic mass339.110687 Da
  • ChemSpider ID793970

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-({[(3S)-3-Méthyl-1-oxo-3,4-dihydro-1H-isochromén-3-yl]carbonyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[[(3S)-3,4-dihydro-3-methyl-1-oxo-1H-2-benzopyran-3-yl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({[(3S)-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]carbonyl}amino)benzoate [ACD/IUPAC Name]
Methyl-2-({[(3S)-3-methyl-1-oxo-3,4-dihydro-1H-isochromen-3-yl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]

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

ZINC00490459 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 604.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.5±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 201.54
ACD/KOC (pH 5.5): 1552.61
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.53
ACD/KOC (pH 7.4): 1552.60
Polar Surface Area: 82 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 258.7±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-011  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  54.95
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -11.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0152
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7995  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5952
   Biowin6 (MITI Non-Linear Model):   0.4456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7667
 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):  3.49E-007 Pa (2.62E-009 mm Hg)
  Log Koa (Koawin est  ): 13.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59 
       Octanol/air (Koa) model:  21.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7965 E-12 cm3/molecule-sec
      Half-Life =     0.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  585.4
      Log Koc:  2.767 

 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 = 1.208 (BCF = 16.15)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+010  hours   (5.244E+008 days)
    Half-Life from Model Lake : 1.373E+011  hours   (5.721E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.00037         20.1         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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