ChemSpider 2D Image | 8-(3-Methylphenyl)-6-(propylsulfanyl)-2,3,4,8-tetrahydropyrazolo[4,3-e]pyrimido[1,2-c]pyrimidine | C18H21N5S

8-(3-Methylphenyl)-6-(propylsulfanyl)-2,3,4,8-tetrahydropyrazolo[4,3-e]pyrimido[1,2-c]pyrimidine

  • Molecular FormulaC18H21N5S
  • Average mass339.458 Da
  • Monoisotopic mass339.151764 Da
  • ChemSpider ID21359450

More details:

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

8-(3-Methylphenyl)-6-(propylsulfanyl)-2,3,4,8-tetrahydropyrazolo[4,3-e]pyrimido[1,2-c]pyrimidin [German] [ACD/IUPAC Name]
8-(3-Methylphenyl)-6-(propylsulfanyl)-2,3,4,8-tetrahydropyrazolo[4,3-e]pyrimido[1,2-c]pyrimidine [ACD/IUPAC Name]
8-(3-Méthylphényl)-6-(propylsulfanyl)-2,3,4,8-tétrahydropyrazolo[4,3-e]pyrimido[1,2-c]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[4,3-e]pyrimido[1,2-c]pyrimidine, 2,3,4,8-tetrahydro-8-(3-methylphenyl)-6-(propylthio)- [ACD/Index Name]
1010890-16-0 [RN]
6-(propylthio)-8-(m-tolyl)-2,3,4,8-tetrahydropyrazolo[4,3-e]pyrimido[1,2-c]pyrimidine
8-(3-methylphenyl)-6-(propylthio)-2,3,4,8-tetrahydropyrazolo[4,3-e]pyrimido[1,2-c]pyrimidine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.9±30.7 °C
    Index of Refraction: 1.705
    Molar Refractivity: 99.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 185.51
    ACD/KOC (pH 5.5): 1450.34
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.30
    ACD/KOC (pH 7.4): 1495.59
    Polar Surface Area: 71 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 52.8±7.0 dyne/cm
    Molar Volume: 256.8±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-009  (Modified Grain method)
    Subcooled liquid VP: 2.02E-007 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):  0.5465
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5178 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.583E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -8.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6406
   Biowin2 (Non-Linear Model)     :   0.2254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0464
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3391
 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):  2.69E-005 Pa (2.02E-007 mm Hg)
  Log Koa (Koawin est  ): 13.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.111 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.801 
       Mackay model           :  0.899 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4565 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.85 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.018E+005
      Log Koc:  5.305 

 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 = 3.013 (BCF = 1030)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.995E+007  hours   (1.665E+006 days)
    Half-Life from Model Lake : 4.358E+008  hours   (1.816E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.00114         1.89         1000       
   Water     9.02            900          1000       
   Soil      77.1            1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

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