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Search term: MF = 'C_{22}H_{33}N_{5}O_{2}S'
ChemSpider 2D Image | 2-{4-[(5,6-Dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]-1-piperazinyl}-N-(4-methylcyclohexyl)acetamide | C22H33N5O2S

2-{4-[(5,6-Dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]-1-piperazinyl}-N-(4-methylcyclohexyl)acetamide

  • Molecular FormulaC22H33N5O2S
  • Average mass431.595 Da
  • Monoisotopic mass431.235504 Da
  • ChemSpider ID7405940

More details:

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

1-Piperazineacetamide, 4-[(3,4-dihydro-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)methyl]-N-(4-methylcyclohexyl)- [ACD/Index Name]
2-{4-[(5,6-Dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]-1-piperazinyl}-N-(4-methylcyclohexyl)acetamid [German] [ACD/IUPAC Name]
2-{4-[(5,6-Dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl]-1-piperazinyl}-N-(4-methylcyclohexyl)acetamide [ACD/IUPAC Name]
2-{4-[(5,6-Diméthyl-4-oxo-3,4-dihydrothiéno[2,3-d]pyrimidin-2-yl)méthyl]-1-pipérazinyl}-N-(4-méthylcyclohexyl)acétamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 119.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 16.76
ACD/KOC (pH 5.5): 218.37
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.36
ACD/KOC (pH 7.4): 408.62
Polar Surface Area: 105 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 314.6±7.0 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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-017  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  22.67
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3334e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.582E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -14.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5519
   Biowin2 (Non-Linear Model)     :   0.1013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6274  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0599  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2055
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5173
 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):  3.93E-012 Pa (2.95E-014 mm Hg)
  Log Koa (Koawin est  ): 16.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.63E+005 
       Octanol/air (Koa) model:  6.58E+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 = 338.8299 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.729 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  6.041E+004
      Log Koc:  4.781 

 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 = 1.043 (BCF = 11.05)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.327E+012  hours   (3.053E+011 days)
    Half-Life from Model Lake : 7.993E+013  hours   (3.331E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       0.0104          0.627        1000       
   Water     20.3            4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  0.119           3.89e+004    0          
     Persistence Time: 2.41e+003 hr

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