ChemSpider 2D Image | N'-[(E)-(4-Butoxy-3-methoxyphenyl)methylene]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanehydrazide | C26H32N4O4S

N'-[(E)-(4-Butoxy-3-methoxyphenyl)methylene]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanehydrazide

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID7938898

  • Double-bond stereo - Double-bond stereo

More details:

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

[1]Benzothieno[2,3-d]pyrimidine-3(4H)-acetic acid, 5,6,7,8-tetrahydro-α,7-dimethyl-4-oxo-, 2-[(1E)-(4-butoxy-3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(4-Butoxy-3-methoxyphenyl)methylen]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanhydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(4-Butoxy-3-methoxyphenyl)methylene]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-3(4H)-yl)propanehydrazide [ACD/IUPAC Name]
N'-[(E)-(4-Butoxy-3-méthoxyphényl)méthylène]-2-(7-méthyl-4-oxo-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-3(4H)-yl)propanehydrazide [French] [ACD/IUPAC Name]
N-[(1E)-2-(4-butoxy-3-methoxyphenyl)-1-azavinyl]-2-(7-methyl-4-oxo(3,5,6,7,8-pentahydrobenzo[b]thiopheno[2,3-d]pyrimidin-3-yl))propanamide
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

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: 1.639
Molar Refractivity: 136.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3876.88
ACD/KOC (pH 5.5): 12889.29
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3876.85
ACD/KOC (pH 7.4): 12889.19
Polar Surface Area: 121 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 380.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-016  (Modified Grain method)
    Subcooled liquid VP: 3.34E-013 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):  0.09996
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.817E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -10.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0935
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2296  (months      )
   Biowin4 (Primary Survey Model) :   3.7600  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0501
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6340
 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):  4.45E-011 Pa (3.34E-013 mm Hg)
  Log Koa (Koawin est  ): 14.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E+004 
       Octanol/air (Koa) model:  239 
   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 = 215.8429 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   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    :  1.936E+006
      Log Koc:  6.287 

 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 = 2.795 (BCF = 624.3)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  8.71E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.498E+009  hours   (6.242E+007 days)
    Half-Life from Model Lake : 1.634E+010  hours   (6.809E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0218          0.896        1000       
   Water     11.5            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  12.4            1.3e+004     0          
     Persistence Time: 1.88e+003 hr

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