ChemSpider 2D Image | 2-Amino-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C22H27N3O2

2-Amino-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

  • Molecular FormulaC22H27N3O2
  • Average mass365.469 Da
  • Monoisotopic mass365.210327 Da
  • ChemSpider ID3066663

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

2-Amino-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-[4-(diéthylamino)phényl]-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-4-[4-(diethylamino)phenyl]-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo- [ACD/Index Name]
(4S)-2-amino-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
2-Amino-4-(4-diethylamino-phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
2-amino-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile
2-amino-4-[4-(diethylamino)phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
314766-08-0 [RN]
AC1MZ1VW
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2437/0103277 [DBID]
AG-205/01833053 [DBID]
UNM000000518801 [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: 591.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.2±3.0 kJ/mol
    Flash Point: 311.2±30.1 °C
    Index of Refraction: 1.598
    Molar Refractivity: 104.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 46.67
    ACD/KOC (pH 5.5): 293.94
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 372.43
    ACD/KOC (pH 7.4): 2345.43
    Polar Surface Area: 79 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 53.0±5.0 dyne/cm
    Molar Volume: 307.4±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-010  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  2.075
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34381 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.284E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -12.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3191
   Biowin2 (Non-Linear Model)     :   0.0368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6099  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6147  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2633
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1325
 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):  3.11E-006 Pa (2.33E-008 mm Hg)
  Log Koa (Koawin est  ): 16.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  4.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7504 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.326E+004
      Log Koc:  4.367 

 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 = 2.110 (BCF = 128.7)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.967E+011  hours   (8.196E+009 days)
    Half-Life from Model Lake : 2.146E+012  hours   (8.942E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       5.44e-007       2.06         1000       
   Water     4.51            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.745           3.89e+004    0          
     Persistence Time: 7.78e+003 hr

    Click to predict properties on the Chemicalize site


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