ChemSpider 2D Image | MFCD00408520 | C17H17N3O2

MFCD00408520

  • Molecular FormulaC17H17N3O2
  • Average mass295.336 Da
  • Monoisotopic mass295.132080 Da
  • ChemSpider ID532494

More details:

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

2-Amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-7,7-diméthyl-5-oxo-4-(3-pyridinyl)-5,6,7,8-tétrahydro-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
2-amino-7,7-dimethyl-5-oxo-4-(pyridin-3-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
4H-1-Benzopyran-3-carbonitrile, 2-amino-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4-(3-pyridinyl)- [ACD/Index Name]
MFCD00408520
2-amino-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo-4-(3-pyridinyl)-4h-chromene-3-carbonitrile
2-amino-7,7-dimethyl-5-oxo-4-(3-pyridyl)-4H-6,7,8-trihydrochromene-3-carbonitr ile
2-amino-7,7-dimethyl-5-oxo-4-(3-pyridyl)-4H-6,7,8-trihydrochromene-3-carbonitrile
2-AMINO-7,7-DIMETHYL-5-OXO-4-PYRIDIN-3-YL-5,6,7,8-4H-4H-CHROMENE-3-CARBONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1688/0072110 [DBID]
AG-205/01872009 [DBID]
BAS 00672964 [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: 554.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.6±3.0 kJ/mol
Flash Point: 289.4±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 80.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.71
ACD/KOC (pH 5.5): 132.07
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.41
ACD/KOC (pH 7.4): 145.85
Polar Surface Area: 89 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 60.4±5.0 dyne/cm
Molar Volume: 229.6±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-009  (Modified Grain method)
    Subcooled liquid VP: 4.77E-007 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):  550.3
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1402.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.370E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -13.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4032
   Biowin2 (Non-Linear Model)     :   0.1564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8055  (months      )
   Biowin4 (Primary Survey Model) :   2.9851  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1030
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3095
 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):  6.36E-005 Pa (4.77E-007 mm Hg)
  Log Koa (Koawin est  ): 15.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0472 
       Octanol/air (Koa) model:  451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.63 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9878 E-12 cm3/molecule-sec
      Half-Life =     3.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2235
      Log Koc:  3.349 

 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 = 0.301 (BCF = 2.002)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.783E+012  hours   (1.576E+011 days)
    Half-Life from Model Lake : 4.126E+013  hours   (1.719E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       8.77e-009       85.9         1000       
   Water     38.7            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  0.0903          1.3e+004     0          
     Persistence Time: 1.39e+003 hr

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