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Search term: MF = 'C_{25}H_{29}NO_{6}S'
ChemSpider 2D Image | 4-Methyl-2-oxo-3-propyl-2H-chromen-7-yl N-[(4-methylphenyl)sulfonyl]norvalinate | C25H29NO6S

4-Methyl-2-oxo-3-propyl-2H-chromen-7-yl N-[(4-methylphenyl)sulfonyl]norvalinate

  • Molecular FormulaC25H29NO6S
  • Average mass471.566 Da
  • Monoisotopic mass471.171570 Da
  • ChemSpider ID2195672

More details:

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

4-Methyl-2-oxo-3-propyl-2H-chromen-7-yl N-[(4-methylphenyl)sulfonyl]norvalinate [ACD/IUPAC Name]
4-Methyl-2-oxo-3-propyl-2H-chromen-7-yl-N-[(4-methylphenyl)sulfonyl]norvalinat [German] [ACD/IUPAC Name]
N-[(4-Méthylphényl)sulfonyl]norvalinate de 4-méthyl-2-oxo-3-propyl-2H-chromén-7-yle [French] [ACD/IUPAC Name]
Norvaline, N-[(4-methylphenyl)sulfonyl]-, 4-methyl-2-oxo-3-propyl-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
(4-methyl-2-oxo-3-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]pentanoate
1396966-13-4 [RN]
2-(Toluene-4-sulfonylamino)-pentanoic acid 4-methyl-2-oxo-3-propyl-2H-chromen-7-yl ester
4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-(4-methylphenylsulfonamido)pentanoate
4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-[(4-methylbenzene)sulfonamido]pentanoate
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: 635.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.2±34.3 °C
    Index of Refraction: 1.562
    Molar Refractivity: 125.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 6.28
    ACD/LogD (pH 5.5): 5.40
    ACD/BCF (pH 5.5): 7492.93
    ACD/KOC (pH 5.5): 20654.17
    ACD/LogD (pH 7.4): 5.39
    ACD/BCF (pH 7.4): 7223.95
    ACD/KOC (pH 7.4): 19912.73
    Polar Surface Area: 107 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 385.9±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-014  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  0.1355
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.082E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9261
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2378
   Biowin6 (MITI Non-Linear Model):   0.0254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0949
 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):  3.99E-009 Pa (2.99E-011 mm Hg)
  Log Koa (Koawin est  ): 10.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  753 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.9391 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.032501 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.106 Min
   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    :  1.227E+005
      Log Koc:  5.089 

 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 = 2.820 (BCF = 661.2)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.78E+004  hours   (4075 days)
    Half-Life from Model Lake : 1.067E+006  hours   (4.446E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.0179          0.464        1000       
   Water     14.8            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  13              8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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