ChemSpider 2D Image | 2-Amino-7,7-dimethyl-5-oxo-4-(2-pentanyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C17H24N2O2

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

  • Molecular FormulaC17H24N2O2
  • Average mass288.385 Da
  • Monoisotopic mass288.183777 Da
  • ChemSpider ID2162597

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

2-Amino-7,7-dimethyl-5-oxo-4-(2-pentanyl)-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-7,7-dimethyl-5-oxo-4-(2-pentanyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-7,7-diméthyl-5-oxo-4-(2-pentanyl)-5,6,7,8-tétrahydro-4H-chromène-3-carbonitrile [French] [ACD/IUPAC Name]
2-amino-7,7-dimethyl-5-oxo-4-(pentan-2-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-4-(1-methylbutyl)-5-oxo- [ACD/Index Name]
(4S)-2-amino-7,7-dimethyl-5-oxo-4-[(2R)-pentan-2-yl]-6,8-dihydro-4H-chromene-3-carbonitrile
2-amino-7,7-dimethyl-4-(1-methylbutyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
2-amino-7,7-dimethyl-5-oxo-4-pentan-2-yl-6,8-dihydro-4H-chromene-3-carbonitrile
332052-10-5 [RN]
AC1MF3Q4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/11829475 [DBID]
BAS 00866427 [DBID]
IFLab1_003996 [DBID]
UNM000000603901 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 476.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.2±28.7 °C
    Index of Refraction: 1.537
    Molar Refractivity: 81.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.76
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 137.20
    ACD/KOC (pH 5.5): 1176.29
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 138.33
    ACD/KOC (pH 7.4): 1185.96
    Polar Surface Area: 76 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 44.3±5.0 dyne/cm
    Molar Volume: 259.3±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-007  (Modified Grain method)
    Subcooled liquid VP: 6.31E-006 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):  15.49
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.222E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6157
   Biowin2 (Non-Linear Model)     :   0.6522
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9602  (months      )
   Biowin4 (Primary Survey Model) :   2.9454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0082
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7573
 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):  0.000841 Pa (6.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6276 E-12 cm3/molecule-sec
      Half-Life =     1.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1041
      Log Koc:  3.018 

 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 = 1.736 (BCF = 54.41)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.426E+007  hours   (3.511E+006 days)
    Half-Life from Model Lake : 9.192E+008  hours   (3.83E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       6.81e-005       33.6         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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