ChemSpider 2D Image | N,N-Diethyl-3-methyl-4-[(E)-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazono)methyl]aniline | C22H27N5S

N,N-Diethyl-3-methyl-4-[(E)-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazono)methyl]aniline

  • Molecular FormulaC22H27N5S
  • Average mass393.548 Da
  • Monoisotopic mass393.198730 Da
  • ChemSpider ID7963284

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzaldehyde, 4-(diethylamino)-2-methyl-, 2-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)hydrazone [ACD/Index Name]
N,N-Diethyl-3-methyl-4-[(E)-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazono)methyl]anilin [German] [ACD/IUPAC Name]
N,N-Diethyl-3-methyl-4-[(E)-(5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazono)methyl]aniline [ACD/IUPAC Name]
N,N-Diéthyl-3-méthyl-4-[(E)-(5,6,7,8-tétrahydro[1]benzothiéno[2,3-d]pyrimidin-4-ylhydrazono)méthyl]aniline [French] [ACD/IUPAC Name]
302603-53-8 [RN]
4-(diethylamino)-2-methylbenzaldehyde 5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-ylhydrazone
CMTPOYMJJBENKB-DHRITJCHSA-N
N-[(E)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

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

AG-690/33355039 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 594.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.6±3.0 kJ/mol
    Flash Point: 313.2±30.1 °C
    Index of Refraction: 1.669
    Molar Refractivity: 117.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.00
    ACD/LogD (pH 5.5): 5.97
    ACD/BCF (pH 5.5): 15388.89
    ACD/KOC (pH 5.5): 25150.36
    ACD/LogD (pH 7.4): 6.40
    ACD/BCF (pH 7.4): 42245.00
    ACD/KOC (pH 7.4): 69041.83
    Polar Surface Area: 82 Å2
    Polarizability: 46.5±0.5 10-24cm3
    Surface Tension: 47.6±7.0 dyne/cm
    Molar Volume: 314.1±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-011  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  0.03628
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.553E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -10.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5189
   Biowin2 (Non-Linear Model)     :   0.0443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8501  (months      )
   Biowin4 (Primary Survey Model) :   2.7863  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4512
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5499
 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):  6.2E-007 Pa (4.65E-009 mm Hg)
  Log Koa (Koawin est  ): 16.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84 
       Octanol/air (Koa) model:  1.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 424.9067 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.124 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.341E+005
      Log Koc:  5.921 

 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 = 3.778 (BCF = 5995)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.357E+009  hours   (1.399E+008 days)
    Half-Life from Model Lake : 3.662E+010  hours   (1.526E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       0.000266        0.604        1000       
   Water     2.91            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  43.9            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

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