ChemSpider 2D Image | N-Cyclohexyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine | C16H21N3S

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

  • Molecular FormulaC16H21N3S
  • Average mass287.423 Da
  • Monoisotopic mass287.145630 Da
  • ChemSpider ID591283

More details:

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

[1]Benzothieno[2,3-d]pyrimidin-4-amine, N-cyclohexyl-5,6,7,8-tetrahydro- [ACD/Index Name]
N-Cyclohexyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Cyclohexyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Cyclohexyl-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
292855-37-9 [RN]
Cyclohexyl-(5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl)-amine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4474435/
N-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

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

BAS 00124587 [DBID]
EU-0008730 [DBID]
ZINC00042921 [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: 486.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 248.2±27.3 °C
    Index of Refraction: 1.678
    Molar Refractivity: 86.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1471.90
    ACD/KOC (pH 5.5): 4996.14
    ACD/LogD (pH 7.4): 4.97
    ACD/BCF (pH 7.4): 3539.12
    ACD/KOC (pH 7.4): 12013.04
    Polar Surface Area: 66 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 228.3±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-008  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.1586
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  -8.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4863
   Biowin2 (Non-Linear Model)     :   0.1388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2533
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5814
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 13.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  18.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.4847 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.285E+004
      Log Koc:  4.109 

 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 = 3.774 (BCF = 5939)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.795E+006  hours   (1.998E+005 days)
    Half-Life from Model Lake : 5.231E+007  hours   (2.18E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.15  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  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       0.00125         1.07         1000       
   Water     4.03            900          1000       
   Soil      51.5            1.8e+003     1000       
   Sediment  44.5            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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