ChemSpider 2D Image | N-(4-Methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine | C17H17N3S

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

  • Molecular FormulaC17H17N3S
  • Average mass295.402 Da
  • Monoisotopic mass295.114319 Da
  • ChemSpider ID817522

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

[1]Benzothieno[2,3-d]pyrimidin-4-amine, 5,6,7,8-tetrahydro-N-(4-methylphenyl)- [ACD/Index Name]
benzenamine, 4-methyl-N-[(4Z)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-ylidene]-
N-(4-Methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-(4-Methylphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-(4-Méthylphényl)-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
(4-methylphenyl)-5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-ylamine
(5,6,7,8-Tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-p-tolyl-amine
145448-32-4 [RN]
4-methyl-N-[(4Z)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-ylidene]aniline
c17h17n3s
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_004396 [DBID]
EU-0042161 [DBID]
ZINC00534406 [DBID]
ZINC01257223 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 510.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±28.7 °C
Index of Refraction: 1.713
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1075.15
ACD/KOC (pH 5.5): 4042.59
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2472.55
ACD/KOC (pH 7.4): 9296.90
Polar Surface Area: 66 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 228.6±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  0.1587
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.429E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -8.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5372
   Biowin2 (Non-Linear Model)     :   0.2040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1869  (months      )
   Biowin4 (Primary Survey Model) :   3.1076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3138
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7743
 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):  9.11E-005 Pa (6.83E-007 mm Hg)
  Log Koa (Koawin est  ): 14.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  110 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.725 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 384.9150 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.007 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.308E+004
      Log Koc:  4.363 

 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 = 3.732 (BCF = 5394)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.195E+007  hours   (1.331E+006 days)
    Half-Life from Model Lake : 3.485E+008  hours   (1.452E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       0.000229        0.667        1000       
   Water     3.1             1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  42.4            1.3e+004     0          
     Persistence Time: 4.75e+003 hr




                    

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