ChemSpider 2D Image | N,N-Dicyclohexyl-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yloxy)acetamide | C24H33N3O2S

N,N-Dicyclohexyl-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yloxy)acetamide

  • Molecular FormulaC24H33N3O2S
  • Average mass427.603 Da
  • Monoisotopic mass427.229340 Da
  • ChemSpider ID1841305

More details:

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

Acetamide, N,N-dicyclohexyl-2-[(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)oxy]- [ACD/Index Name]
N,N-Dicyclohexyl-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yloxy)acetamid [German] [ACD/IUPAC Name]
N,N-Dicyclohexyl-2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yloxy)acetamide [ACD/IUPAC Name]
N,N-Dicyclohexyl-2-(5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-yloxy)acétamide [French] [ACD/IUPAC Name]

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

ZINC03349557 [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: 626.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.5±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 121.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 5.51
ACD/BCF (pH 5.5): 9057.97
ACD/KOC (pH 5.5): 23654.14
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 9067.08
ACD/KOC (pH 7.4): 23677.91
Polar Surface Area: 84 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 346.4±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-012  (Modified Grain method)
    Subcooled liquid VP: 5.2E-010 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):  0.004245
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.916E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9954
   Biowin2 (Non-Linear Model)     :   0.9539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9922  (months      )
   Biowin4 (Primary Survey Model) :   3.3763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0303
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2281
 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):  6.93E-008 Pa (5.2E-010 mm Hg)
  Log Koa (Koawin est  ): 16.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.3 
       Octanol/air (Koa) model:  2.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.5945 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.327 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    :  2.72E+004
      Log Koc:  4.435 

 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 = 4.427 (BCF = 2.672e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.968E+008  hours   (3.737E+007 days)
    Half-Life from Model Lake : 9.783E+009  hours   (4.076E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.00462         0.978        1000       
   Water     1.61            1.44e+003    1000       
   Soil      38.6            2.88e+003    1000       
   Sediment  59.8            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

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