ChemSpider 2D Image | propanenitrile, 3-((2-(acetyloxy)ethyl)(4-((5,6-dichloro-2-benzothiazolyl)azo)phenyl)amino)- | C20H17Cl2N5O2S

propanenitrile, 3-((2-(acetyloxy)ethyl)(4-((5,6-dichloro-2-benzothiazolyl)azo)phenyl)amino)-

  • Molecular FormulaC20H17Cl2N5O2S
  • Average mass462.352 Da
  • Monoisotopic mass461.048004 Da
  • ChemSpider ID105985

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2-Cyanethyl){4-[(E)-(5,6-dichlor-1,3-benzothiazol-2-yl)diazenyl]phenyl}amino]ethyl-acetat [German] [ACD/IUPAC Name]
2-[(2-Cyanoethyl){4-[(E)-(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]phenyl}amino]ethyl acetate [ACD/IUPAC Name]
3-[[2-(Acetyloxy)ethyl][4-[2-(5,6-dichloro-2-benzothiazolyl)diazenyl]phenyl]amino]propanenitrile
33979-43-0 [RN]
Acétate de 2-[(2-cyanoéthyl){4-[(E)-(5,6-dichloro-1,3-benzothiazol-2-yl)diazényl]phényl}amino]éthyle [French] [ACD/IUPAC Name]
propanenitrile, 3-((2-(acetyloxy)ethyl)(4-((5,6-dichloro-2-benzothiazolyl)azo)phenyl)amino)-
Propanenitrile, 3-[[2-(acetyloxy)ethyl][4-[(E)-2-(5,6-dichloro-2-benzothiazolyl)diazenyl]phenyl]amino]- [ACD/Index Name]
351-69-9 [RN]
Propanenitrile, 3-[[2-(acetyloxy)ethyl][4-[(5,6-dichloro-2-benzothiazolyl)azo]phenyl]amino]-
PROPANENITRILE, 3-[[2-(ACETYLOXY)ETHYL][4-[2-(5,6-DICHLORO-2-BENZOTHIAZOLYL)DIAZENYL]PHENYL]AMINO]-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 649.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.5±34.3 °C
Index of Refraction: 1.664
Molar Refractivity: 121.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6329.21
ACD/KOC (pH 5.5): 18305.91
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6329.49
ACD/KOC (pH 7.4): 18306.74
Polar Surface Area: 119 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 54.5±7.0 dyne/cm
Molar Volume: 326.5±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-013  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  0.007466
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.832E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -15.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1967
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2669  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6730  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1190
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4197
 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):  2.37E-008 Pa (1.78E-010 mm Hg)
  Log Koa (Koawin est  ): 20.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  126 
       Octanol/air (Koa) model:  7.73E+007 
   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 =  72.2385 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.682E+004
      Log Koc:  4.226 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.601E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.094  days   
  Kb Half-Life at pH 7:       1.371  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.122E+013  hours   (3.384E+012 days)
    Half-Life from Model Lake : 8.861E+014  hours   (3.692E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       1.74e-007       3.55         1000       
   Water     2.35            4.32e+003    1000       
   Soil      75.9            8.64e+003    1000       
   Sediment  21.7            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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