ChemSpider 2D Image | 2-Amino-4-heptyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile | C19H28N2O2

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

  • Molecular FormulaC19H28N2O2
  • Average mass316.438 Da
  • Monoisotopic mass316.215088 Da
  • ChemSpider ID2374349

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

2-Amino-4-heptyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-heptyl-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-heptyl-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-heptyl-5,6,7,8-tetrahydro-7,7-dimethyl-5-oxo- [ACD/Index Name]
(4S)-2-amino-4-heptyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
2-amino-4-heptyl-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
332045-56-4 [RN]
AC1MJYY4
AGN-PC-0K7DHI
AKOS000526974
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/11829458 [DBID]
BAS 00865295 [DBID]
UNM000000665601 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 503.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.3±30.1 °C
    Index of Refraction: 1.532
    Molar Refractivity: 90.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1899.14
    ACD/KOC (pH 5.5): 7713.54
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1916.44
    ACD/KOC (pH 7.4): 7783.82
    Polar Surface Area: 76 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 44.3±5.0 dyne/cm
    Molar Volume: 291.1±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) =  4.22
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  435.12  (Adapted Stein & Brown method)
        Melting Pt (deg C):  182.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.63E-008  (Modified Grain method)
        Subcooled liquid VP: 1.15E-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):  1.332
           log Kow used: 4.22 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.3902 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.08E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.221E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.22  (KowWin est)
      Log Kaw used:  -9.070  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.290
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7108
       Biowin2 (Non-Linear Model)     :   0.8883
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1966  (months      )
       Biowin4 (Primary Survey Model) :   3.1740  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0267
       Biowin6 (MITI Non-Linear Model):   0.0151
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9579
     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):  0.000153 Pa (1.15E-006 mm Hg)
      Log Koa (Koawin est  ): 13.290
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0196 
           Octanol/air (Koa) model:  4.79 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.414 
           Mackay model           :  0.61 
           Octanol/air (Koa) model:  0.997 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  10.4621 E-12 cm3/molecule-sec
          Half-Life =     1.022 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    12.268 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.512 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3951
          Log Koc:  3.597 
    
     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 = 2.549 (BCF = 353.6)
           log Kow used: 4.22 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.007E+007  hours   (2.086E+006 days)
        Half-Life from Model Lake : 5.463E+008  hours   (2.276E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              40.99  percent
        Total biodegradation:        0.41  percent
        Total sludge adsorption:    40.58  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       0.000186        24.5         1000       
       Water     8.19            1.44e+003    1000       
       Soil      87.6            2.88e+003    1000       
       Sediment  4.18            1.3e+004     0          
         Persistence Time: 2.98e+003 hr
    
    
    
    
                        

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