ChemSpider 2D Image | MFCD02329017 | C16H18N4S

MFCD02329017

  • Molecular FormulaC16H18N4S
  • Average mass298.406 Da
  • Monoisotopic mass298.125214 Da
  • ChemSpider ID2069927

More details:

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

[1]Benzothieno[2,3-d]pyrimidine, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-5,6,7,8-tetrahydro-7-methyl- [ACD/Index Name]
4-(3,5-Dimethyl-1H-pyrazol-1-yl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-(3,5-Dimethyl-1H-pyrazol-1-yl)-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-(3,5-Diméthyl-1H-pyrazol-1-yl)-7-méthyl-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
MFCD02329017
3-(3,5-dimethyl-1H-pyrazol-1-yl)-11-methyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
374693-88-6 [RN]
4-(3,5-dimethylpyrazol-1-yl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
4-(3,5-dimethylpyrazolyl)-7-methyl-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidine

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

AF-399/15335366 [DBID]
BAS 03011478 [DBID]
EU-0042511 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 473.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 240.4±27.3 °C
    Index of Refraction: 1.747
    Molar Refractivity: 86.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1798.87
    ACD/KOC (pH 5.5): 7439.18
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1798.90
    ACD/KOC (pH 7.4): 7439.28
    Polar Surface Area: 72 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 213.0±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-006 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):  3.379
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.660E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -9.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7148
   Biowin2 (Non-Linear Model)     :   0.4814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0042
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4985
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 13.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  6.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.0850 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.287 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7999
      Log Koc:  3.903 

 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 = 2.519 (BCF = 330)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.975E+007  hours   (2.906E+006 days)
    Half-Life from Model Lake : 7.609E+008  hours   (3.171E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.000169        0.224        1000       
   Water     10.8            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.87            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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