ChemSpider 2D Image | 6-Methyl-4,5-diphenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile | C20H14N4

6-Methyl-4,5-diphenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile

  • Molecular FormulaC20H14N4
  • Average mass310.352 Da
  • Monoisotopic mass310.121857 Da
  • ChemSpider ID694250

More details:

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

5H-Pyrrolo[3,2-d]pyrimidine-7-carbonitrile, 6-methyl-4,5-diphenyl- [ACD/Index Name]
6-Methyl-4,5-diphenyl-5H-pyrrolo[3,2-d]pyrimidin-7-carbonitril [German] [ACD/IUPAC Name]
6-Methyl-4,5-diphenyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile [ACD/IUPAC Name]
6-Méthyl-4,5-diphényl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile [French] [ACD/IUPAC Name]
5306-82-1 [RN]
5329-15-7 [RN]
6-methyl-4,5-diphenyl-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
6-METHYL-4,5-DIPHENYLPYRROLO[3,2-D]PYRIMIDINE-7-CARBONITRILE
Ajmalan-17(R),21α-diol, compound with 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione (1:1)

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

BIM-0013556.P001 [DBID]
CBMicro_013496 [DBID]
MLS000105655 [DBID]
SMR000102633 [DBID]
ZINC00296153 [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: 459.0±27.0 °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: 231.4±23.7 °C
Index of Refraction: 1.674
Molar Refractivity: 96.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.43
ACD/KOC (pH 5.5): 2699.90
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 439.60
ACD/KOC (pH 7.4): 2713.30
Polar Surface Area: 55 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 49.5±7.0 dyne/cm
Molar Volume: 256.6±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  4.659
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.499E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -13.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2176
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0077
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1491
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 16.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  1.75E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6150 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.943 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.641E+005
      Log Koc:  5.215 

 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 = 2.091 (BCF = 123.2)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.213E+011  hours   (3.005E+010 days)
    Half-Life from Model Lake : 7.869E+012  hours   (3.279E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       7.31e-007       5.88         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.1             8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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