ChemSpider 2D Image | 2-Amino-4-phenyl-9H-pyrimido[4,5-b]indole-6-carbonitrile | C17H11N5

2-Amino-4-phenyl-9H-pyrimido[4,5-b]indole-6-carbonitrile

  • Molecular FormulaC17H11N5
  • Average mass285.303 Da
  • Monoisotopic mass285.101440 Da
  • ChemSpider ID8577109

More details:

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

2-Amino-4-phenyl-9H-pyrimido[4,5-b]indol-6-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-phenyl-9H-pyrimido[4,5-b]indole-6-carbonitrile [ACD/IUPAC Name]
2-Amino-4-phényl-9H-pyrimido[4,5-b]indole-6-carbonitrile [French] [ACD/IUPAC Name]
9H-Pyrimido[4,5-b]indole-6-carbonitrile, 2-amino-4-phenyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 665.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.5±34.3 °C
Index of Refraction: 1.807
Molar Refractivity: 84.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 93.30
ACD/KOC (pH 5.5): 797.22
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 139.11
ACD/KOC (pH 7.4): 1188.63
Polar Surface Area: 91 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 97.2±5.0 dyne/cm
Molar Volume: 196.0±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-008 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):  4.716
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4218 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.718E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -11.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5793
   Biowin2 (Non-Linear Model)     :   0.8301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2384  (months      )
   Biowin4 (Primary Survey Model) :   3.1590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3146
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2648
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 13.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  10 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7577
      Log Koc:  3.880 

 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 = 1.217 (BCF = 16.47)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.346E+009  hours   (2.227E+008 days)
    Half-Life from Model Lake : 5.832E+010  hours   (2.43E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.000134        1.28         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.125           1.3e+004     0          
     Persistence Time: 2.35e+003 hr

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