ChemSpider 2D Image | MFCD02729155 | C26H35N5S

MFCD02729155

  • Molecular FormulaC26H35N5S
  • Average mass449.655 Da
  • Monoisotopic mass449.261322 Da
  • ChemSpider ID4737900

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzaldehyde, 4-(diethylamino)-, 2-[6-(1,1-dimethylpropyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]hydrazone [ACD/Index Name]
MFCD02729155
N,N-Diethyl-4-[(E)-{[6-(2-methyl-2-butanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]hydrazono}methyl]anilin [German] [ACD/IUPAC Name]
N,N-Diethyl-4-[(E)-{[6-(2-methyl-2-butanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]hydrazono}methyl]aniline [ACD/IUPAC Name]
N,N-Diéthyl-4-[(E)-{[6-(2-méthyl-2-butanyl)-5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-yl]hydrazono}méthyl]aniline [French] [ACD/IUPAC Name]
314770-16-6 [RN]
4-(DIETHYLAMINO)BENZALDEHYDE (6-TERT-PENTYL-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4-YL)HYDRAZONE
N,N-Diethyl-4-[(E)-{[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]hydrazono}methyl]aniline
N,N-diethyl-4-[(E)-{2-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]hydrazinylidene}methyl]aniline
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 605.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.0±3.0 kJ/mol
    Flash Point: 320.1±31.5 °C
    Index of Refraction: 1.629
    Molar Refractivity: 135.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 9.79
    ACD/LogD (pH 5.5): 7.21
    ACD/BCF (pH 5.5): 133232.72
    ACD/KOC (pH 5.5): 116091.71
    ACD/LogD (pH 7.4): 7.68
    ACD/BCF (pH 7.4): 394766.84
    ACD/KOC (pH 7.4): 343978.25
    Polar Surface Area: 82 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 43.2±7.0 dyne/cm
    Molar Volume: 381.9±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) =  7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.93E-009 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):  0.0006175
       log Kow used: 7.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.044E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.48  (KowWin est)
  Log Kaw used:  -8.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1443
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7386  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3896
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6575
 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):  2.57E-007 Pa (1.93E-009 mm Hg)
  Log Koa (Koawin est  ): 16.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  5.7E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.1959 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.433 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.756E+006
      Log Koc:  6.677 

 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 = 4.158 (BCF = 1.437e+004)
       log Kow used: 7.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.904E+007  hours   (1.627E+006 days)
    Half-Life from Model Lake : 4.259E+008  hours   (1.775E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.000962        0.225        1000       
   Water     0.774           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59              3.89e+004    0          
     Persistence Time: 1.07e+004 hr

    Click to predict properties on the Chemicalize site


    Advertisement