ChemSpider 2D Image | 5-Nitro-N-phenylspiro[benzimidazole-2,1'-cyclohexan]-4-amine | C18H18N4O2

5-Nitro-N-phenylspiro[benzimidazole-2,1'-cyclohexan]-4-amine

  • Molecular FormulaC18H18N4O2
  • Average mass322.361 Da
  • Monoisotopic mass322.142975 Da
  • ChemSpider ID2114908

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

5-Nitro-N-phenylspiro[benzimidazole-2,1'-cyclohexan]-4-amin [German] [ACD/IUPAC Name]
5-Nitro-N-phenylspiro[benzimidazole-2,1'-cyclohexan]-4-amine [ACD/IUPAC Name]
5-Nitro-N-phénylspiro[benzimidazole-2,1'-cyclohexan]-4-amine [French] [ACD/IUPAC Name]
Spiro[2H-benzimidazole-2,1'-cyclohexan]-4-amine, 5-nitro-N-phenyl- [ACD/Index Name]
(5-Nitro-spiro[benzoimidazole-2,1'-cyclohex]-4-yl)-phenyl-amine
300390-37-8 [RN]
5-nitro-N-phenyl-spiro(2H-benzimidazole-2,1'-cyclohexane)-4-amine
5-nitro-N-phenylspiro[benzimidazole-2,1'-cyclohexane]-4-amine
AC1MDJ3X
AGN-PC-0KLXMZ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-219/34601024 [DBID]
BAS 00459498 [DBID]
BIM-0015502.P001 [DBID]
CBMicro_015646 [DBID]
MLS000558772 [DBID]
SMR000175092 [DBID]
ZINC03879191 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 458.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 231.1±31.5 °C
    Index of Refraction: 1.706
    Molar Refractivity: 90.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 117.22
    ACD/KOC (pH 5.5): 1022.33
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.06
    ACD/KOC (pH 7.4): 1134.36
    Polar Surface Area: 83 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 60.3±7.0 dyne/cm
    Molar Volume: 233.1±7.0 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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-016  (Modified Grain method)
    Subcooled liquid VP: 5.18E-014 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):  0.2903
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.078024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.730E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -15.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3040
   Biowin2 (Non-Linear Model)     :   0.0318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1595  (months      )
   Biowin4 (Primary Survey Model) :   3.1243  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1971
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2197
 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):  6.91E-012 Pa (5.18E-014 mm Hg)
  Log Koa (Koawin est  ): 20.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E+005 
       Octanol/air (Koa) model:  1.98E+008 
   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 = 143.3232 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 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    :  6.342E+005
      Log Koc:  5.802 

 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 = 3.347 (BCF = 2224)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.911E+014  hours   (7.962E+012 days)
    Half-Life from Model Lake : 2.085E+015  hours   (8.686E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0006          1.7          1000       
   Water     5.11            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  27.1            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

    Click to predict properties on the Chemicalize site


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