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

2-(4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-2-methoxyphenoxy)-N-(p-tolyl)acetamide

  • Molecular FormulaC28H29N3O5
  • Average mass487.547 Da
  • Monoisotopic mass487.210724 Da
  • ChemSpider ID2374650

More details:

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-methoxyphenoxy)-N-(p-tolyl)acetamide
2-[4-(2-Amino-3-cyan-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamid [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-methoxyphenoxy]-N-(4-methylphenyl)acetamide [ACD/IUPAC Name]
2-[4-(2-Amino-3-cyano-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-4H-chromén-4-yl)-2-méthoxyphénoxy]-N-(4-méthylphényl)acétamide [French] [ACD/IUPAC Name]
332053-12-0 [RN]
Acetamide, 2-[4-(2-amino-3-cyano-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4H-1-benzopyran-4-yl)-2-methoxyphenoxy]-N-(4-methylphenyl)- [ACD/Index Name]
2-[4-(2-Amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-2-methoxy-phenoxy]-N-p-tolyl-acetamide
MFCD01326071

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

BAS 00867616 [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: 762.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 415.0±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 133.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.63
ACD/KOC (pH 5.5): 1842.98
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.01
ACD/KOC (pH 7.4): 1852.86
Polar Surface Area: 124 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 375.0±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.99  (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):  0.0422
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -19.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9949
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3496  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0177  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0083
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8740
 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  ): 23.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+005 
       Octanol/air (Koa) model:  3.55E+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 =  55.1192 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.329 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    :  6.408E+004
      Log Koc:  4.807 

 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 = 1.946 (BCF = 88.24)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.774E+018  hours   (1.156E+017 days)
    Half-Life from Model Lake : 3.026E+019  hours   (1.261E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       8.23e-009       4.66         1000       
   Water     4.96            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.456           3.89e+004    0          
     Persistence Time: 7.49e+003 hr

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