ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine | C18H19N3S

N-(2,4-Dimethylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC18H19N3S
  • Average mass309.429 Da
  • Monoisotopic mass309.129974 Da
  • ChemSpider ID725981

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

[1]Benzothieno[2,3-d]pyrimidin-4-amine, N-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro- [ACD/Index Name]
N-(2,4-Dimethylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(2,4-dimethylphenyl)-5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-ylamine
306280-97-7 [RN]
MFCD00638856
N-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
N-(2,4-dimethylphenyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-amine
N-(2,4-dimethylphenyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00684778 [DBID]
EU-0008769 [DBID]
ZINC00354847 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 509.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 262.0±28.7 °C
    Index of Refraction: 1.698
    Molar Refractivity: 94.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 4.86
    ACD/BCF (pH 5.5): 2386.51
    ACD/KOC (pH 5.5): 7151.26
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5494.91
    ACD/KOC (pH 7.4): 16465.69
    Polar Surface Area: 66 Å2
    Polarizability: 37.5±0.5 10-24cm3
    Surface Tension: 58.6±3.0 dyne/cm
    Molar Volume: 244.9±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-009  (Modified Grain method)
    Subcooled liquid VP: 3.52E-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):  0.07322
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.464E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -8.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5852
   Biowin2 (Non-Linear Model)     :   0.2721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0810  (months      )
   Biowin4 (Primary Survey Model) :   3.0188  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3223
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0506
 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):  4.69E-005 Pa (3.52E-007 mm Hg)
  Log Koa (Koawin est  ): 14.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0639 
       Octanol/air (Koa) model:  194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 405.3958 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.997 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.816E+004
      Log Koc:  4.582 

 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 = 3.961 (BCF = 9137)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.959E+007  hours   (1.233E+006 days)
    Half-Life from Model Lake : 3.229E+008  hours   (1.345E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.00036         0.633        1000       
   Water     2.31            1.44e+003    1000       
   Soil      49              2.88e+003    1000       
   Sediment  48.7            1.3e+004     0          
     Persistence Time: 5.21e+003 hr

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