ChemSpider 2D Image | 8-(Benzylsulfanyl)-4-(4-morpholinyl)-2-(1-piperazinyl)pyrimido[5,4-d]pyrimidine | C21H25N7OS

8-(Benzylsulfanyl)-4-(4-morpholinyl)-2-(1-piperazinyl)pyrimido[5,4-d]pyrimidine

  • Molecular FormulaC21H25N7OS
  • Average mass423.534 Da
  • Monoisotopic mass423.184143 Da
  • ChemSpider ID116971

More details:

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

8-(Benzylsulfanyl)-4-(4-morpholinyl)-2-(1-piperazinyl)pyrimido[5,4-d]pyrimidin [German] [ACD/IUPAC Name]
8-(Benzylsulfanyl)-4-(4-morpholinyl)-2-(1-piperazinyl)pyrimido[5,4-d]pyrimidine [ACD/IUPAC Name]
8-(Benzylsulfanyl)-4-(4-morpholinyl)-2-(1-pipérazinyl)pyrimido[5,4-d]pyrimidine [French] [ACD/IUPAC Name]
Pyrimido[5,4-d]pyrimidine, 4-(4-morpholinyl)-8-[(phenylmethyl)thio]-2-(1-piperazinyl)- [ACD/Index Name]
4-(4-Morpholinyl)-8-((phenylmethyl)thio)-2-(1-piperazinyl)pyrimido(5,4-d)pyrimidine
77749-49-6 [RN]
8-(benzylsulfanyl)-4-(morpholin-4-yl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine
822-26-4 [RN]
8-Benzylthio-4-morpholino-2-piperazino-pyrimido(5,4-d)pyrimidine
8-morpholin-4-yl-4-(phenylmethylsulfanyl)-6-piperazin-1-ylpyrimido[6,5-e]pyrimidine
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 679.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 364.8±34.3 °C
Index of Refraction: 1.713
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -0.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 60.95
Polar Surface Area: 105 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 83.0±5.0 dyne/cm
Molar Volume: 303.6±5.0 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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-013  (Modified Grain method)
    Subcooled liquid VP: 1.33E-010 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):  56.99
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  435.72 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.058E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -15.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0699
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7914  (months      )
   Biowin4 (Primary Survey Model) :   2.6991  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5314
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7154
 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):  1.77E-008 Pa (1.33E-010 mm Hg)
  Log Koa (Koawin est  ): 18.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  169 
       Octanol/air (Koa) model:  5.6E+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 = 392.6854 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.611 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    :  3.953E+004
      Log Koc:  4.597 

 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 = 1.637 (BCF = 43.33)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+014  hours   (4.366E+012 days)
    Half-Life from Model Lake : 1.143E+015  hours   (4.763E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       6.75e-007       0.654        1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

Click to predict properties on the Chemicalize site


Advertisement