ChemSpider 2D Image | 2-(Dimethylamino)-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)-4,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile | C27H27N5O3

2-(Dimethylamino)-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)-4,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile

  • Molecular FormulaC27H27N5O3
  • Average mass469.535 Da
  • Monoisotopic mass469.211395 Da
  • ChemSpider ID2155727

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

1H-Pyrido[3,2-b]indole-3-carbonitrile, 2-(dimethylamino)-4,5-dihydro-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)- [ACD/Index Name]
2-(Dimethylamino)-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)-4,5-dihydro-1H-pyrido[3,2-b]indol-3-carbonitril [German] [ACD/IUPAC Name]
2-(Dimethylamino)-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)-4,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile [ACD/IUPAC Name]
2-(Diméthylamino)-5-méthyl-1-(4-nitrophényl)-4-(2-oxocyclohexyl)-4,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile [French] [ACD/IUPAC Name]
184772-00-7 [RN]
2-(dimethylamino)-5-methyl-1-(4-nitrophenyl)-4-(2-oxocyclohexyl)-4H-pyrido[3,2-b]indole-3-carbonitrile
AC1MENKO
AGN-PC-05YZBE
AKOS001642763
AKOS021997618
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0049804.P001 [DBID]
CBMicro_049879 [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: 735.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.3±3.0 kJ/mol
    Flash Point: 398.6±32.9 °C
    Index of Refraction: 1.683
    Molar Refractivity: 134.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.13
    ACD/LogD (pH 5.5): 4.96
    ACD/BCF (pH 5.5): 3455.12
    ACD/KOC (pH 5.5): 11792.40
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3534.04
    ACD/KOC (pH 7.4): 12061.77
    Polar Surface Area: 98 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 353.3±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-015  (Modified Grain method)
    Subcooled liquid VP: 3.44E-012 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):  0.3258
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0078 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 :   2.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.121E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -14.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1769
   Biowin2 (Non-Linear Model)     :   0.0029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3026  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3300  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7041
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4437
 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):  4.59E-010 Pa (3.44E-012 mm Hg)
  Log Koa (Koawin est  ): 18.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E+003 
       Octanol/air (Koa) model:  1.05E+006 
   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 = 297.5562 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.881 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec
      Half-Life =    20.149 Days (at 7E11 mol/cm3)
   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    :  5.068E+005
      Log Koc:  5.705 

 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 = 2.807 (BCF = 641)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.281E+012  hours   (2.617E+011 days)
    Half-Life from Model Lake : 6.852E+013  hours   (2.855E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.000164        0.861        1000       
   Water     3.56            4.32e+003    1000       
   Soil      90.3            8.64e+003    1000       
   Sediment  6.12            3.89e+004    0          
     Persistence Time: 8.51e+003 hr

    Click to predict properties on the Chemicalize site


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