ChemSpider 2D Image | 2-Amino-4-[3-methoxy-4-(pentyloxy)phenyl]-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile | C25H28N4O2

2-Amino-4-[3-methoxy-4-(pentyloxy)phenyl]-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile

  • Molecular FormulaC25H28N4O2
  • Average mass416.515 Da
  • Monoisotopic mass416.221222 Da
  • ChemSpider ID2927018

More details:

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

1,3,3(4H)-Naphthalenetricarbonitrile, 2-amino-4a,5,6,7-tetrahydro-4-[3-methoxy-4-(pentyloxy)phenyl]- [ACD/Index Name]
2-Amino-4-[3-méthoxy-4-(pentyloxy)phényl]-4a,5,6,7-tétrahydro-1,3,3(4H)-naphtalènetricarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-[3-methoxy-4-(pentyloxy)phenyl]-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalenetricarbonitrile [ACD/IUPAC Name]
2-Amino-4-[3-methoxy-4-(pentyloxy)phenyl]-4a,5,6,7-tetrahydro-1,3,3(4H)-naphthalintricarbonitril [German] [ACD/IUPAC Name]
(4R,4aS)-2-amino-4-(3-methoxy-4-pentoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
2-amino-4-(3-methoxy-4-pentoxyphenyl)-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
2-amino-4-[3-(methyloxy)-4-(pentyloxy)phenyl]-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
2-amino-4-[3-methoxy-4-(pentyloxy)phenyl]-4a,5,6,7-tetrahydronaphthalene-1,3,3(4H)-tricarbonitrile
445266-40-0 [RN]
AC1MW7FB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/12740497 [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: 685.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.5±3.0 kJ/mol
    Flash Point: 368.3±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 116.7±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 5.28
    ACD/BCF (pH 5.5): 6004.82
    ACD/KOC (pH 5.5): 17590.04
    ACD/LogD (pH 7.4): 5.28
    ACD/BCF (pH 7.4): 6051.86
    ACD/KOC (pH 7.4): 17727.82
    Polar Surface Area: 116 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 58.5±5.0 dyne/cm
    Molar Volume: 346.1±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-013  (Modified Grain method)
    Subcooled liquid VP: 7.25E-011 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):  0.6068
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6967 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -15.394  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8671
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9511  (months      )
   Biowin4 (Primary Survey Model) :   3.2958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4705
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0995
 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):  9.67E-009 Pa (7.25E-011 mm Hg)
  Log Koa (Koawin est  ): 20.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  310 
       Octanol/air (Koa) model:  7.48E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2430 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.711125 E-17 cm3/molecule-sec
      Half-Life =     0.670 Days (at 7E11 mol/cm3)
      Half-Life =     16.074 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.195E+006
      Log Koc:  6.504 

 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 = 3.216 (BCF = 1645)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+014  hours   (5.044E+012 days)
    Half-Life from Model Lake : 1.321E+015  hours   (5.503E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       8.09e-007       2.61         1000       
   Water     5.8             1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  21.5            1.3e+004     0          
     Persistence Time: 3.62e+003 hr

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