ChemSpider 2D Image | N,7-Dibenzyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine | C21H20N4

N,7-Dibenzyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC21H20N4
  • Average mass328.410 Da
  • Monoisotopic mass328.168793 Da
  • ChemSpider ID134688

More details:

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

7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 6-methyl-N,7-bis(phenylmethyl)- [ACD/Index Name]
N,7-Dibenzyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N,7-Dibenzyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N,7-Dibenzyl-6-méthyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
26035-98-3 [RN]
4-Benzylamino-6-methyl-7-benzyl-7H-pyrrolo(2,3-d)pyrimidine
4-benzylamino-6-methyl-7-benzylpyrrolo(2,3-d)pyrimidine
4-benzylamino-6-methyl-7-benzylpyrrolo[2,3-d]pyrimidine
7H-Pyrrolo(2,3-d)pyrimidin-4-amine, 6-methyl-N,7-bis(phenylmethyl)- (9CI)
7H-Pyrrolo(2,3-d)pyrimidine, 7-benzyl-4-(benzylamino)-6-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BM 203 [DBID]
BRN 0701350 [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: 551.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.3±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 200.35
ACD/KOC (pH 5.5): 777.84
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 1983.00
ACD/KOC (pH 7.4): 7698.89
Polar Surface Area: 43 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 280.6±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-010  (Modified Grain method)
    Subcooled liquid VP: 7.04E-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):  0.5999
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.310E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -11.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6683
   Biowin2 (Non-Linear Model)     :   0.6487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3939
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5370
 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):  9.39E-006 Pa (7.04E-008 mm Hg)
  Log Koa (Koawin est  ): 16.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.32 
       Octanol/air (Koa) model:  7.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.4463 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.201E+006
      Log Koc:  6.079 

 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 = 3.036 (BCF = 1086)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+010  hours   (7.743E+008 days)
    Half-Life from Model Lake : 2.027E+011  hours   (8.446E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       6.55e-006       1.17         1000       
   Water     8.82            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  14.5            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

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