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Search term: SOHBRXNOPBGWFN (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6-(2-Chlorobenzyl)-1-(2,3-dimethylphenyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one | C21H21ClN4OS

6-(2-Chlorobenzyl)-1-(2,3-dimethylphenyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one

  • Molecular FormulaC21H21ClN4OS
  • Average mass412.936 Da
  • Monoisotopic mass412.112457 Da
  • ChemSpider ID12938890

More details:

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

6-(2-Chlorbenzyl)-1-(2,3-dimethylphenyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
6-(2-Chlorobenzyl)-1-(2,3-dimethylphenyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
6-(2-Chlorobenzyl)-1-(2,3-diméthylphényl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Pyrimido[4,5-d]pyrimidin-4(1H)-one, 6-[(2-chlorophenyl)methyl]-1-(2,3-dimethylphenyl)-2,3,5,6,7,8-hexahydro-2-thioxo- [ACD/Index Name]
pyrimido[4,5-d]pyrimidin-4(1H)-one, 6-[(2-chlorophenyl)methyl]-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydro-2-mercapto-
1-(2,3-dimethylphenyl)-6-[(2-chlorophenyl)methyl]-2-thioxo-1,3,5,6,7,8-hexahydro-6,8-diazaquinazolin-4-one
6-(2-chlorobenzyl)-1-(2,3-dimethylphenyl)-2-sulfanyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one
6-(2-Chloro-benzyl)-1-(2,3-dimethyl-phenyl)-2-thioxo-2,3,5,6,7,8-hexahydro-1H-pyrimido[4,5-d]pyrimidin-4-one
6-[(2-chlorophenyl)methyl]-1-(2,3-dimethylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
775301-98-9 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.720
    Molar Refractivity: 115.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 224.89
    ACD/KOC (pH 5.5): 1655.91
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 55.56
    ACD/KOC (pH 7.4): 409.13
    Polar Surface Area: 80 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 72.5±5.0 dyne/cm
    Molar Volume: 292.6±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  643.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.43E-015  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  0.9084
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.042E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -10.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8467
   Biowin2 (Non-Linear Model)     :   0.6349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5915  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1843
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2584
 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):  7.27E-010 Pa (5.45E-012 mm Hg)
  Log Koa (Koawin est  ): 14.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.13E+003 
       Octanol/air (Koa) model:  35 
   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 = 288.1928 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.722 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  2.201E+004
      Log Koc:  4.343 

 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 = 2.408 (BCF = 256.1)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.328E+008  hours   (2.637E+007 days)
    Half-Life from Model Lake : 6.904E+009  hours   (2.877E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.0085          0.859        1000       
   Water     6.34            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  3.02            3.89e+004    0          
     Persistence Time: 4.61e+003 hr

    Click to predict properties on the Chemicalize site


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