ChemSpider 2D Image | (2E)-2-[4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(1-naphthylamino)acrylonitrile | C23H15N3O2S

(2E)-2-[4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(1-naphthylamino)acrylonitrile

  • Molecular FormulaC23H15N3O2S
  • Average mass397.449 Da
  • Monoisotopic mass397.088501 Da
  • ChemSpider ID1133091

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(1-naphthylamino)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-[4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(1-naphthylamino)acrylonitrile [ACD/IUPAC Name]
(2E)-2-[4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(1-naphtylamino)acrylonitrile [French] [ACD/IUPAC Name]
2-Thiazoleacetonitrile, 4-(1,3-benzodioxol-5-yl)-α-[(1-naphthalenylamino)methylene]-, (αE)- [ACD/Index Name]
(2E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile
(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(naphthalen-1-ylamino)prop-2-enenitrile
2-(4-Benzo[1,3]dioxol-5-yl-thiazol-2-yl)-3-(naphthalen-1-ylamino)-acrylonitrile
2-[4-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(1-naphthylamino)acrylonitrile [ACD/IUPAC Name]
374916-92-4 [RN]

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

ZINC01190986 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 617.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.6±3.0 kJ/mol
    Flash Point: 327.5±34.3 °C
    Index of Refraction: 1.743
    Molar Refractivity: 114.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1634.16
    ACD/KOC (pH 5.5): 6944.94
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1634.21
    ACD/KOC (pH 7.4): 6945.19
    Polar Surface Area: 95 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 70.2±3.0 dyne/cm
    Molar Volume: 284.3±3.0 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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-013  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  2.61
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.451 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -13.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.214
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0631
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0862  (months      )
   Biowin4 (Primary Survey Model) :   3.0812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4432
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1338
 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):  2.84E-008 Pa (2.13E-010 mm Hg)
  Log Koa (Koawin est  ): 17.214
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  106 
       Octanol/air (Koa) model:  4.02E+004 
   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 = 483.3554 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.933 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.200000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.937 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    :  4.387E+004
      Log Koc:  4.642 

 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 = 1.843 (BCF = 69.64)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.917E+012  hours   (1.632E+011 days)
    Half-Life from Model Lake : 4.273E+013  hours   (1.78E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.03e-005       0.417        1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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