ChemSpider 2D Image | 2,2'-{[4,8-Bis(benzylamino)pyrimido[5,4-d]pyrimidine-2,6-diyl]diimino}diethanol | C24H28N8O2

2,2'-{[4,8-Bis(benzylamino)pyrimido[5,4-d]pyrimidine-2,6-diyl]diimino}diethanol

  • Molecular FormulaC24H28N8O2
  • Average mass460.531 Da
  • Monoisotopic mass460.233521 Da
  • ChemSpider ID10001312

More details:

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

2,2'-{[4,8-Bis(benzylamino)pyrimido[5,4-d]pyrimidin-2,6-diyl]diimino}diethanol [German] [ACD/IUPAC Name]
2,2'-{[4,8-Bis(benzylamino)pyrimido[5,4-d]pyrimidine-2,6-diyl]diimino}diethanol [ACD/IUPAC Name]
2,2'-{[4,8-Bis(benzylamino)pyrimido[5,4-d]pyrimidine-2,6-diyl]diimino}diéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2'-[[4,8-bis[(phenylmethyl)amino]pyrimido[5,4-d]pyrimidine-2,6-diyl]diimino]bis- [ACD/Index Name]
2-[4,8-bis-benzylamino-6-(2-hydroxy-ethylamino)-pyrimido[5,4-d]pyrimidin-2-ylamino]-ethanol
4,8-Bis(benzylamino)-2,6-bis(2-hydroxyethylamino)pyrimido[5,4-d]pyrimidine
Dipyridamole Analogue, 71

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

Density: 1.4±0.1 g/cm3
Boiling Point: 767.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.2±3.0 kJ/mol
Flash Point: 417.9±35.7 °C
Index of Refraction: 1.783
Molar Refractivity: 136.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 17.77
ACD/KOC (pH 5.5): 185.00
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.18
ACD/KOC (pH 7.4): 699.44
Polar Surface Area: 140 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 84.2±3.0 dyne/cm
Molar Volume: 323.7±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-020  (Modified Grain method)
    Subcooled liquid VP: 3.51E-017 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):  7.831
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.092427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.198E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -24.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.494
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1669
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0056  (months      )
   Biowin4 (Primary Survey Model) :   3.0184  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7980
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4383
 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):  4.68E-015 Pa (3.51E-017 mm Hg)
  Log Koa (Koawin est  ): 27.494
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E+008 
       Octanol/air (Koa) model:  7.66E+014 
   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 = 256.7523 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.994 Min
   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    :  1.177E+004
      Log Koc:  4.071 

 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 = 0.645 (BCF = 4.416)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.12E+023  hours   (1.716E+022 days)
    Half-Life from Model Lake : 4.494E+024  hours   (1.873E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       9.92e-010       1            1000       
   Water     13.7            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  0.139           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

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