ChemSpider 2D Image | (2E)-3-(1,3-Benzodioxol-5-ylamino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acrylonitrile | C19H12N4O4S

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

  • Molecular FormulaC19H12N4O4S
  • Average mass392.388 Da
  • Monoisotopic mass392.057922 Da
  • ChemSpider ID1286082

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(1,3-Benzodioxol-5-ylamino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-ylamino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acrylonitrile [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-ylamino)-2-[4-(4-nitrophényl)-1,3-thiazol-2-yl]acrylonitrile [French] [ACD/IUPAC Name]
2-Thiazoleacetonitrile, α-[(1,3-benzodioxol-5-ylamino)methylene]-4-(4-nitrophenyl)-, (αE)- [ACD/Index Name]
(2E)-3-(1,3-benzodioxol-5-ylamino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
(2E)-3-[(2H-1,3-benzodioxol-5-yl)amino]-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
(E)-3-(1,3-benzodioxol-5-ylamino)-2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
(E)-3-(benzo[d][1,3]dioxol-5-ylamino)-2-(4-(4-nitrophenyl)thiazol-2-yl)acrylonitrile
377052-68-1 [RN]

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

ZINC01309556 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 595.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 313.9±32.9 °C
    Index of Refraction: 1.722
    Molar Refractivity: 103.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.90
    ACD/KOC (pH 5.5): 1133.79
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 129.90
    ACD/KOC (pH 7.4): 1133.79
    Polar Surface Area: 141 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 76.4±3.0 dyne/cm
    Molar Volume: 262.0±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-013  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  525.4
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3651.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.891E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -15.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0218
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0872  (months      )
   Biowin4 (Primary Survey Model) :   3.1318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4494
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6065
 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):  3.04E-008 Pa (2.28E-010 mm Hg)
  Log Koa (Koawin est  ): 16.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.7 
       Octanol/air (Koa) model:  1.09E+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 = 292.3160 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.345 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.290000 E-17 cm3/molecule-sec
      Half-Life =     0.217 Days (at 7E11 mol/cm3)
      Half-Life =      5.199 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    :  3353
      Log Koc:  3.525 

 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 = 0.351 (BCF = 2.244)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.205E+013  hours   (3.835E+012 days)
    Half-Life from Model Lake : 1.004E+015  hours   (4.184E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       8e-007          0.751        1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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