ChemSpider 2D Image | 2-(4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-2-ethoxyphenoxy)-N-phenylacetamide | C28H29N3O5

2-(4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-2-ethoxyphenoxy)-N-phenylacetamide

  • Molecular FormulaC28H29N3O5
  • Average mass487.547 Da
  • Monoisotopic mass487.210724 Da
  • ChemSpider ID2374662

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

2-(4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-2-ethoxyphenoxy)-N-phenylacetamide
2-[4-(2-Amino-3-cyan-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-phenylacetamid [German] [ACD/IUPAC Name]
2-[4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-phenylacetamide [ACD/IUPAC Name]
2-[4-(2-Amino-3-cyano-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-4H-chromén-4-yl)-2-éthoxyphénoxy]-N-phénylacétamide [French] [ACD/IUPAC Name]
332053-41-5 [RN]
Acetamide, 2-[4-(2-amino-3-cyano-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4H-1-benzopyran-4-yl)-2-ethoxyphenoxy]-N-phenyl- [ACD/Index Name]
2-[4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-2-ethoxy-phenoxy]-N-phenyl-acetamide
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenoxy]-N-phenylacetamide
2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-ethoxyphenoxy]-N-phenylacetamide
AC1MJZF6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12868852 [DBID]
BAS 00867653 [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: 767.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 111.7±3.0 kJ/mol
    Flash Point: 417.8±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 133.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 291.61
    ACD/KOC (pH 5.5): 2019.49
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 293.17
    ACD/KOC (pH 7.4): 2030.29
    Polar Surface Area: 124 Å2
    Polarizability: 52.7±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 375.4±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-016  (Modified Grain method)
    Subcooled liquid VP: 2.14E-013 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):  0.04713
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.192E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -19.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0683
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4465  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0079
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3535
 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):  2.85E-011 Pa (2.14E-013 mm Hg)
  Log Koa (Koawin est  ): 23.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+005 
       Octanol/air (Koa) model:  2.57E+010 
   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 =  57.5227 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.297E+004
      Log Koc:  4.863 

 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 = 1.902 (BCF = 79.87)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.309E+018  hours   (9.619E+016 days)
    Half-Life from Model Lake : 2.518E+019  hours   (1.049E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       1e-008          4.46         1000       
   Water     5.12            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.399           3.89e+004    0          
     Persistence Time: 7.39e+003 hr

    Click to predict properties on the Chemicalize site


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