ChemSpider 2D Image | 1-[3-(Dimethylamino)propyl]-3-(2-phenylethyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione | C24H31N3O2S

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

  • Molecular FormulaC24H31N3O2S
  • Average mass425.587 Da
  • Monoisotopic mass425.213684 Da
  • ChemSpider ID1533880

More details:

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

1-[3-(Dimethylamino)propyl]-3-(2-phenylethyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-2,4(3H)-dion [German] [ACD/IUPAC Name]
1-[3-(Dimethylamino)propyl]-3-(2-phenylethyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione [ACD/IUPAC Name]
1-[3-(Diméthylamino)propyl]-3-(2-phényléthyl)-1,5,6,7,8,9-hexahydro-2H-cyclohepta[4,5]thiéno[2,3-d]pyrimidine-2,4(3H)-dione [French] [ACD/IUPAC Name]
2H-Cyclohepta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione, 1-[3-(dimethylamino)propyl]-1,5,6,7,8,9-hexahydro-3-(2-phenylethyl)- [ACD/Index Name]
1-(3-Dimethylamino-propyl)-3-phenethyl-1,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulene-2,4-dione
1-[3-(dimethylamino)propyl]-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-b]pyrimidine-2,4-dione
900279-36-9 [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: 598.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.6±32.9 °C
    Index of Refraction: 1.596
    Molar Refractivity: 121.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 3.55
    ACD/KOC (pH 5.5): 11.75
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 36.59
    ACD/KOC (pH 7.4): 121.18
    Polar Surface Area: 72 Å2
    Polarizability: 48.3±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 358.0±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) =  5.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-013  (Modified Grain method)
    Subcooled liquid VP: 4.83E-011 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):  0.04381
       log Kow used: 5.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.547E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.49  (KowWin est)
  Log Kaw used:  -11.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6318
   Biowin2 (Non-Linear Model)     :   0.1509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8013  (months      )
   Biowin4 (Primary Survey Model) :   2.7450  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5072
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2783
 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):  6.44E-009 Pa (4.83E-011 mm Hg)
  Log Koa (Koawin est  ): 16.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  466 
       Octanol/air (Koa) model:  1.21E+004 
   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 = 271.0538 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.412 Min
   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    :  6.985E+004
      Log Koc:  4.844 

 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 = 3.524 (BCF = 3344)
       log Kow used: 5.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.843E+009  hours   (3.268E+008 days)
    Half-Life from Model Lake : 8.556E+010  hours   (3.565E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.15  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.41  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       0.00774         0.947        1000       
   Water     4.8             1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  40.3            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

    Click to predict properties on the Chemicalize site


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