ChemSpider 2D Image | (3-Cyclohexyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl)(phenyl)methanone | C23H28N2OS

(3-Cyclohexyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl)(phenyl)methanone

  • Molecular FormulaC23H28N2OS
  • Average mass380.546 Da
  • Monoisotopic mass380.192230 Da
  • ChemSpider ID850441

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

(3-Cyclohexyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(3-Cyclohexyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl)(phenyl)methanone [ACD/IUPAC Name]
(3-Cyclohexyl-3,4,5,6,7,8-hexahydro[1]benzothiéno[2,3-d]pyrimidin-1(2H)-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (3-cyclohexyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl)phenyl- [ACD/Index Name]
(3-cyclohexyl-2,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-phenylmethanone
(3-Cyclohexyl-3,4,5,6,7,8-hexahydro-2H-benzo[4,5]thieno[2,3-d]pyrimidin-1-yl)-phenyl-methanone
1-benzoyl-3-cyclohexyl-1,2,3,4,5,6,7,8-octahydro[1]benzothieno[2,3-d]pyrimidine
296266-60-9 [RN]
3-cyclohexyl(1,2,3,4,5,6,7,8-octahydrobenzo[b]thiopheno[2,3-d]pyrimidinyl) phe nyl ketone
3-cyclohexyl(1,2,3,4,5,6,7,8-octahydrobenzo[b]thiopheno[2,3-d]pyrimidinyl) phenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/34343029 [DBID]
EU-0073997 [DBID]
TimTec1_001298 [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: 562.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.5±3.0 kJ/mol
    Flash Point: 293.7±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 453.32
    ACD/KOC (pH 5.5): 1605.57
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2889.56
    ACD/KOC (pH 7.4): 10234.22
    Polar Surface Area: 52 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 311.8±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-008 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):  0.4253
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.764 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.790E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6994
   Biowin2 (Non-Linear Model)     :   0.4681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0712  (months      )
   Biowin4 (Primary Survey Model) :   3.2210  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1077
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3463
 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):  2.24E-006 Pa (1.68E-008 mm Hg)
  Log Koa (Koawin est  ): 9.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34 
       Octanol/air (Koa) model:  0.00221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.15 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.8618 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.228 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.01E+005
      Log Koc:  5.004 

 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 = 2.886 (BCF = 769.3)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9213  hours   (383.9 days)
    Half-Life from Model Lake : 1.007E+005  hours   (4194 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0156          0.646        1000       
   Water     11              1.44e+003    1000       
   Soil      73.4            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

    Click to predict properties on the Chemicalize site


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