ChemSpider 2D Image | MFCD02229862 | C22H23N5O2

MFCD02229862

  • Molecular FormulaC22H23N5O2
  • Average mass389.450 Da
  • Monoisotopic mass389.185181 Da
  • ChemSpider ID852018

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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-[(2-phenylethyl)amino]-7-(phenylmethyl)- [ACD/Index Name]
7-BENZYL-1,3-DIMETHYL-8-((2-PHENYLETHYL)AMINO)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
7-benzyl-1,3-dimethyl-8-(phenethylamino)-3,7-dihydro-1H-purine-2,6-dione
7-Benzyl-1,3-dimethyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-Benzyl-1,3-dimethyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-Benzyl-1,3-diméthyl-8-[(2-phényléthyl)amino]-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
MFCD02229862
359905-31-0 [RN]
7-benzyl-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
7-benzyl-1,3-dimethyl-8-(phenethylamino)-1H-purine-2,6(3H,7H)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02224225 [DBID]
EU-0077011 [DBID]
MLS000050766 [DBID]
SMR000078328 [DBID]
ZINC00629168 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 617.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 327.0±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 113.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 581.08
ACD/KOC (pH 5.5): 3312.99
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 581.20
ACD/KOC (pH 7.4): 3313.65
Polar Surface Area: 70 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 307.1±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-015  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  0.8301
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.079836 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.846E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -14.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6392
   Biowin2 (Non-Linear Model)     :   0.4370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1727  (months      )
   Biowin4 (Primary Survey Model) :   3.1187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5832
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2219
 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):  6.85E-010 Pa (5.14E-012 mm Hg)
  Log Koa (Koawin est  ): 18.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E+003 
       Octanol/air (Koa) model:  4.45E+005 
   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 =  60.5722 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.119 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7273
      Log Koc:  3.862 

 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 = 2.575 (BCF = 375.7)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.814E+012  hours   (2.006E+011 days)
    Half-Life from Model Lake : 5.252E+013  hours   (2.188E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000376        4.24         1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.47            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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