ChemSpider 2D Image | 3-(3,4-Dimethylphenyl)-1-(mesitylmethyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione | C29H32N2O2S

3-(3,4-Dimethylphenyl)-1-(mesitylmethyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione

  • Molecular FormulaC29H32N2O2S
  • Average mass472.642 Da
  • Monoisotopic mass472.218445 Da
  • ChemSpider ID20242101

More details:

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

2H-Cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione, 3-(3,4-dimethylphenyl)-1,5,6,7,8,9-hexahydro-1-[(2,4,6-trimethylphenyl)methyl]- [ACD/Index Name]
3-(3,4-Dimethylphenyl)-1-(mesitylmethyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2,4(3H)-dion [German] [ACD/IUPAC Name]
3-(3,4-Dimethylphenyl)-1-(mesitylmethyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione [ACD/IUPAC Name]
3-(3,4-Diméthylphényl)-1-(mésitylméthyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thiéno[2,3-d]pyrimidine-2,4(3H)-dione [French] [ACD/IUPAC Name]
3-(3,4-dimethylphenyl)-1-(2,4,6-trimethylbenzyl)-6,7,8,9-tetrahydro-1H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H,5H)-dione
4-(3,4-dimethylphenyl)-6-[(2,4,6-trimethylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
899940-22-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 665.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.4±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 138.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.86
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 108205.73
ACD/KOC (pH 5.5): 139667.34
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 108206.09
ACD/KOC (pH 7.4): 139667.80
Polar Surface Area: 69 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 389.3±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) =  8.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-015  (Modified Grain method)
    Subcooled liquid VP: 1.17E-012 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):  8.055e-005
       log Kow used: 8.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7265e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.960E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.34  (KowWin est)
  Log Kaw used:  -7.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9052
   Biowin2 (Non-Linear Model)     :   0.5834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6307  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6861  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5535
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1109
 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):  1.56E-010 Pa (1.17E-012 mm Hg)
  Log Koa (Koawin est  ): 16.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+004 
       Octanol/air (Koa) model:  2.58E+003 
   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 = 211.0462 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 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    :  1.754E+006
      Log Koc:  6.244 

 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 = 2.972 (BCF = 938.2)
       log Kow used: 8.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.501E+006  hours   (1.042E+005 days)
    Half-Life from Model Lake : 2.728E+007  hours   (1.137E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00506         1.22         1000       
   Water     0.745           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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