ChemSpider 2D Image | (2E)-2-(1,3-Benzothiazol-2-yl)-3-[(3,4-dimethylphenyl)amino]acrylonitrile | C18H15N3S

(2E)-2-(1,3-Benzothiazol-2-yl)-3-[(3,4-dimethylphenyl)amino]acrylonitrile

  • Molecular FormulaC18H15N3S
  • Average mass305.397 Da
  • Monoisotopic mass305.098663 Da
  • ChemSpider ID826270

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(1,3-Benzothiazol-2-yl)-3-[(3,4-dimethylphenyl)amino]acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-(1,3-Benzothiazol-2-yl)-3-[(3,4-dimethylphenyl)amino]acrylonitrile [ACD/IUPAC Name]
(2E)-2-(1,3-Benzothiazol-2-yl)-3-[(3,4-diméthylphényl)amino]acrylonitrile [French] [ACD/IUPAC Name]
2-Benzothiazoleacetonitrile, α-[[(3,4-dimethylphenyl)amino]methylene]-, (αE)- [ACD/Index Name]
(2E)-2-(1,3-benzothiazol-2-yl)-3-[(3,4-dimethylphenyl)amino]prop-2-enenitrile
(2E)-2-benzothiazol-2-yl-3-[(3,4-dimethylphenyl)amino]prop-2-enenitrile
(E)-2-(1,3-benzothiazol-2-yl)-3-(3,4-dimethylanilino)prop-2-enenitrile
(E)-2-(benzo[d]thiazol-2-yl)-3-((3,4-dimethylphenyl)amino)acrylonitrile
2-Benzothiazol-2-yl-3-(3,4-dimethyl-phenylamino)-acrylonitrile
610758-85-5 [RN]

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

ZINC00552985 [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: 470.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.2±31.5 °C
    Index of Refraction: 1.709
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.61
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1614.06
    ACD/KOC (pH 5.5): 6883.79
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1614.07
    ACD/KOC (pH 7.4): 6883.80
    Polar Surface Area: 77 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 240.4±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 9.08E-008 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):  2.595
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -11.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.557
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7847
   Biowin2 (Non-Linear Model)     :   0.9285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1572  (months      )
   Biowin4 (Primary Survey Model) :   3.0965  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1358
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9268
 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):  1.21E-005 Pa (9.08E-008 mm Hg)
  Log Koa (Koawin est  ): 15.557
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.248 
       Octanol/air (Koa) model:  885 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.9 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7104 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.708E+004
      Log Koc:  4.673 

 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 = 2.346 (BCF = 221.9)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.656E+010  hours   (6.898E+008 days)
    Half-Life from Model Lake : 1.806E+011  hours   (7.526E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       4.09e-006       1.68         1000       
   Water     8.54            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.32            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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