ChemSpider 2D Image | MFCD02050094 | C23H28N4OS

MFCD02050094

  • Molecular FormulaC23H28N4OS
  • Average mass408.560 Da
  • Monoisotopic mass408.198395 Da
  • ChemSpider ID11136646

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(2-HYDROXYPHENYL)ETHANONE (6-TERT-PENTYL-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4-YL)HYDRAZONE
2-{(1E)-N-[6-(2-Methyl-2-butanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]ethanehydrazonoyl}phenol [ACD/IUPAC Name]
2-{(1E)-N-[6-(2-Methyl-2-butanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]ethanehydrazonoyl}phenol [German] [ACD/IUPAC Name]
2-{(1E)-N-[6-(2-Méthyl-2-butanyl)-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-yl]ethanehydrazonoyl}phénol [French] [ACD/IUPAC Name]
2-{(1E)-N-[6-(2-Methylbutan-2-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]ethanehydrazonoyl}phenol
Ethanone, 1-(2-hydroxyphenyl)-, 2-[6-(1,1-dimethylpropyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]hydrazone, (1E)- [ACD/Index Name]
MFCD02050094
(E)-2-(1-(2-(6-(tert-pentyl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-yl)hydrazono)ethyl)phenol
2-((1E)-2-{[6-(1,1-dimethylpropyl)(5,6,7,8-tetrahydrobenzo[b]thiopheno[3,2-e]pyrimidin-4-yl)]amino}-1-methyl-2-azavinyl)phenol
2-(1-{[6-(1,1-Dimethyl-propyl)-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidin-4-yl]-hydrazono}-ethyl)-phenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 573.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 300.5±32.9 °C
    Index of Refraction: 1.663
    Molar Refractivity: 119.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.95
    ACD/LogD (pH 5.5): 6.49
    ACD/BCF (pH 5.5): 43977.44
    ACD/KOC (pH 5.5): 63000.30
    ACD/LogD (pH 7.4): 6.39
    ACD/BCF (pH 7.4): 35547.96
    ACD/KOC (pH 7.4): 50924.56
    Polar Surface Area: 99 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 321.1±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) =  8.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57E-013  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  0.001356
       log Kow used: 8.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0030446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.794E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.06  (KowWin est)
  Log Kaw used:  -12.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5943
   Biowin2 (Non-Linear Model)     :   0.0792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9909  (months      )
   Biowin4 (Primary Survey Model) :   3.0075  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3586
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5110
 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):  2.32E-008 Pa (1.74E-010 mm Hg)
  Log Koa (Koawin est  ): 20.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  129 
       Octanol/air (Koa) model:  1.08E+008 
   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 = 249.2603 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.124E+007
      Log Koc:  7.051 

 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 = 2.912 (BCF = 816.2)
       log Kow used: 8.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+011  hours   (7.741E+009 days)
    Half-Life from Model Lake : 2.027E+012  hours   (8.445E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.000109        1.03         1000       
   Water     1.16            1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 6.22e+003 hr

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