ChemSpider 2D Image | MFCD00572579 | C21H25NO5

MFCD00572579

  • Molecular FormulaC21H25NO5
  • Average mass371.427 Da
  • Monoisotopic mass371.173279 Da
  • ChemSpider ID2612710

More details:

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

2-Amino-4-(4-méthoxyphényl)-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-4H-chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carboxylic acid, 2-amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00572579
129354-37-6 [RN]
2-Amino-4-(4-methoxy-phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carboxylic acid ethyl ester
ethyl 2-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carboxylate
ethyl 2-amino-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

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

A1883/0079204 [DBID]
BAS 02229834 [DBID]
ChemDiv1_017723 [DBID]
EU-0085157 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 546.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 213.4±26.4 °C
    Index of Refraction: 1.581
    Molar Refractivity: 100.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 94.25
    ACD/KOC (pH 5.5): 898.35
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.28
    ACD/KOC (pH 7.4): 908.15
    Polar Surface Area: 88 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 50.3±5.0 dyne/cm
    Molar Volume: 300.3±5.0 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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-010  (Modified Grain method)
    Subcooled liquid VP: 7.39E-008 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):  6.333
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.169E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5206
   Biowin2 (Non-Linear Model)     :   0.6355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0160  (months      )
   Biowin4 (Primary Survey Model) :   3.2654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2217
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7338
 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):  9.85E-006 Pa (7.39E-008 mm Hg)
  Log Koa (Koawin est  ): 15.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  1.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1987 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2318
      Log Koc:  3.365 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.879 (BCF = 75.66)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+011  hours   (4.435E+009 days)
    Half-Life from Model Lake : 1.161E+012  hours   (4.839E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       8.9e-007        12.7         1000       
   Water     9.51            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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