ChemSpider 2D Image | 2-Amino-4-(4-methoxy-2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C21H24N2O3

2-Amino-4-(4-methoxy-2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID2116022

More details:

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

2-Amino-4-(4-methoxy-2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(4-methoxy-2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(4-méthoxy-2,5-diméthylphényl)-7,7-diméthyl-5-oxo-5,6,7,8-tétrahydro-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
4H-1-Benzopyran-3-carbonitrile, 2-amino-5,6,7,8-tetrahydro-4-(4-methoxy-2,5-dimethylphenyl)-7,7-dimethyl-5-oxo- [ACD/Index Name]
2-Amino-4-(4-methoxy-2,5-dimethyl-phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
2-amino-4-(4-methoxy-2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
378203-19-1 [RN]

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

BAS 09683290 [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: 576.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 302.4±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 98.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 221.66
    ACD/KOC (pH 5.5): 1659.15
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 223.04
    ACD/KOC (pH 7.4): 1669.42
    Polar Surface Area: 85 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 52.3±5.0 dyne/cm
    Molar Volume: 290.0±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-010  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  2.415
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.448E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -12.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7718
   Biowin2 (Non-Linear Model)     :   0.9272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6857  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0228
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4048
 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):  5.84E-006 Pa (4.38E-008 mm Hg)
  Log Koa (Koawin est  ): 15.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  1.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6098 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4348
      Log Koc:  3.638 

 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 = 2.122 (BCF = 132.3)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.528E+010  hours   (3.137E+009 days)
    Half-Life from Model Lake : 8.213E+011  hours   (3.422E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       7.37e-007       4.88         1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.763           3.89e+004    0          
     Persistence Time: 7.79e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement