ChemSpider 2D Image | 2-Amino-4-[3-(benzyloxy)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C25H24N2O3

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

  • Molecular FormulaC25H24N2O3
  • Average mass400.470 Da
  • Monoisotopic mass400.178680 Da
  • ChemSpider ID2384314

More details:






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

2-Amino-4-[3-(benzyloxy)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-[3-(benzyloxy)phenyl]-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-[3-(benzyloxy)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-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4-[3-(phenylmethoxy)phenyl]- [ACD/Index Name]
2-amino-7,7-dimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
2-amino-7,7-dimethyl-5-oxo-4-[3-(phenylmethoxy)phenyl]-4H-6,7,8-trihydrochromene-3-carbonitrile
300705-25-3 [RN]
C25H24N2O3

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

A0368/0016995 [DBID]
BAS 01375487 [DBID]
ChemDiv1_010562 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 637.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1049.25
ACD/KOC (pH 5.5): 5049.22
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1055.31
ACD/KOC (pH 7.4): 5078.41
Polar Surface Area: 85 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 317.4±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-009 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):  0.02851
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.157E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -13.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7677
   Biowin2 (Non-Linear Model)     :   0.9246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7513  (months      )
   Biowin4 (Primary Survey Model) :   2.9342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2016
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0388
 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):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 17.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  1.18E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2452 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.398E+004
      Log Koc:  4.806 

 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 = 2.594 (BCF = 392.5)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.207E+012  hours   (5.028E+010 days)
    Half-Life from Model Lake : 1.316E+013  hours   (5.485E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       5.05e-006       5.11         1000       
   Water     8.09            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 3e+003 hr




                    

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