ChemSpider 2D Image | 4,5-Dimethyl-2,7-diphenylpyrimido[4,5-d]pyrimidine | C20H16N4

4,5-Dimethyl-2,7-diphenylpyrimido[4,5-d]pyrimidine

  • Molecular FormulaC20H16N4
  • Average mass312.368 Da
  • Monoisotopic mass312.137512 Da
  • ChemSpider ID545804

More details:

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

4,5-Dimethyl-2,7-diphenylpyrimido[4,5-d]pyrimidin [German] [ACD/IUPAC Name]
4,5-Dimethyl-2,7-diphenylpyrimido[4,5-d]pyrimidine [ACD/IUPAC Name]
4,5-Dimethyl-2,7-diphenyl-pyrimido[4,5-d]pyrimidine
4,5-Diméthyl-2,7-diphénylpyrimido[4,5-d]pyrimidine [French] [ACD/IUPAC Name]
Pyrimido[4,5-d]pyrimidine, 4,5-dimethyl-2,7-diphenyl- [ACD/Index Name]
51164-88-6 [RN]

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

BAS 13118177 [DBID]
BIM-0048268.P001 [DBID]
CBMicro_048270 [DBID]
ZINC02885610 [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: 375.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 151.9±20.8 °C
Index of Refraction: 1.655
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 724.12
ACD/KOC (pH 5.5): 3878.39
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 724.13
ACD/KOC (pH 7.4): 3878.44
Polar Surface Area: 52 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 259.6±3.0 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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  7.391
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22316 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -10.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9644
   Biowin2 (Non-Linear Model)     :   0.9653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4032  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0521
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4254
 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):  3.92E-006 Pa (2.94E-008 mm Hg)
  Log Koa (Koawin est  ): 14.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  26.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0184 E-12 cm3/molecule-sec
      Half-Life =     0.971 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.42E+004
      Log Koc:  4.925 

 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 = 2.138 (BCF = 137.5)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.323E+008  hours   (3.884E+007 days)
    Half-Life from Model Lake : 1.017E+010  hours   (4.238E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.000351        23.3         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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