ChemSpider 2D Image | N-Benzyl-N-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine | C19H21N3S

N-Benzyl-N-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

  • Molecular FormulaC19H21N3S
  • Average mass323.455 Da
  • Monoisotopic mass323.145630 Da
  • ChemSpider ID618468

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

[1]Benzothieno[2,3-d]pyrimidin-4-amine, N-ethyl-5,6,7,8-tetrahydro-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Benzyl-N-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Benzyl-N-éthyl-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
449192-52-3 [RN]
AC1LEAVK
AGN-PC-0JV9AR
AKOS002257496
AS-871/41027175
ethylbenzyl-5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00098642 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 511.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.2±30.1 °C
    Index of Refraction: 1.681
    Molar Refractivity: 98.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.93
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2099.59
    ACD/KOC (pH 5.5): 6399.52
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5164.83
    ACD/KOC (pH 7.4): 15742.28
    Polar Surface Area: 57 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 58.4±3.0 dyne/cm
    Molar Volume: 261.5±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.73E-009  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  0.06894
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.537E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -7.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6257
   Biowin2 (Non-Linear Model)     :   0.2986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1019  (months      )
   Biowin4 (Primary Survey Model) :   2.9609  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3635
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1377
 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):  4.39E-005 Pa (3.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  23.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.712 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.5085 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.836E+005
      Log Koc:  5.453 

 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 = 3.910 (BCF = 8122)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.212E+006  hours   (1.755E+005 days)
    Half-Life from Model Lake : 4.595E+007  hours   (1.915E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.0024          1.13         1000       
   Water     2.53            1.44e+003    1000       
   Soil      48.2            2.88e+003    1000       
   Sediment  49.2            1.3e+004     0          
     Persistence Time: 4.88e+003 hr

    Click to predict properties on the Chemicalize site


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