ChemSpider 2D Image | N-Cyclohexyl-2-[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamide | C27H33N3O3S

N-Cyclohexyl-2-[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamide

  • Molecular FormulaC27H33N3O3S
  • Average mass479.634 Da
  • Monoisotopic mass479.224274 Da
  • ChemSpider ID1598490

More details:

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

2H-Cyclohepta[4,5]thieno[2,3-d]pyrimidine-1(5H)-acetamide, N-cyclohexyl-3-(3,4-dimethylphenyl)-3,4,6,7,8,9-hexahydro-2,4-dioxo- [ACD/Index Name]
N-Cyclohexyl-2-[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-[3-(3,4-dimethylphenyl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-[3-(3,4-diméthylphényl)-2,4-dioxo-3,4,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thiéno[2,3-d]pyrimidin-1(5H)-yl]acétamide [French] [ACD/IUPAC Name]
865655-40-9 [RN]
N-cyclohexyl-2-(3-(3,4-dimethylphenyl)-2,4-dioxo-2,3,4,5,6,7,8,9-octahydro-1H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-1-yl)acetamide
N-cyclohexyl-2-[4-(3,4-dimethylphenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3634.47
ACD/KOC (pH 5.5): 12307.15
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3634.48
ACD/KOC (pH 7.4): 12307.18
Polar Surface Area: 98 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 369.7±5.0 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) =  6.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  731.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-017  (Modified Grain method)
    Subcooled liquid VP: 2.31E-014 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):  0.003102
       log Kow used: 6.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00061643 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.157E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.43  (KowWin est)
  Log Kaw used:  -11.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9480
   Biowin2 (Non-Linear Model)     :   0.7681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7856  (months      )
   Biowin4 (Primary Survey Model) :   3.0870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3723
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8999
 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):  3.08E-012 Pa (2.31E-014 mm Hg)
  Log Koa (Koawin est  ): 18.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E+005 
       Octanol/air (Koa) model:  2.84E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.2797 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.079E+004
      Log Koc:  4.706 

 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 = 4.253 (BCF = 1.791e+004)
       log Kow used: 6.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.257E+010  hours   (9.406E+008 days)
    Half-Life from Model Lake : 2.463E+011  hours   (1.026E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.33  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  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       0.0115          1.1          1000       
   Water     2.04            1.44e+003    1000       
   Soil      33.4            2.88e+003    1000       
   Sediment  64.6            1.3e+004     0          
     Persistence Time: 4.32e+003 hr

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