ChemSpider 2D Image | (2E)-N'-[(2-sec-Butylphenoxy)acetyl]-3-(2-chlorophenyl)acrylohydrazide | C21H23ClN2O3

(2E)-N'-[(2-sec-Butylphenoxy)acetyl]-3-(2-chlorophenyl)acrylohydrazide

  • Molecular FormulaC21H23ClN2O3
  • Average mass386.872 Da
  • Monoisotopic mass386.139709 Da
  • ChemSpider ID4818889

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N'-[(2-sec-Butylphenoxy)acetyl]-3-(2-chlorophenyl)acrylohydrazide [ACD/IUPAC Name]
(2E)-N'-[(2-sec-Butylphenoxy)acetyl]-3-(2-chlorphenyl)acrylohydrazid [German] [ACD/IUPAC Name]
(2E)-N'-[2-(2-sec-Butylphénoxy)acétyl]-3-(2-chlorophényl)acrylohydrazide [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-(2-chlorophenyl)-, 2-[2-[2-(1-methylpropyl)phenoxy]acetyl]hydrazide, (2E)- [ACD/Index Name]
(2E)-3-(2-CHLOROPHENYL)-N`-{2-[2-(SEC-BUTYL)PHENOXY]ACETYL}PROP-2-ENEHYDRAZIDE
(2E)-3-(2-chlorophenyl)-N-{2-[2-(methylpropyl)phenoxy]acetylamino}prop-2-enamide
(2E)-N`-{2-[2-(BUTAN-2-YL)PHENOXY]ACETYL}-3-(2-CHLOROPHENYL)PROP-2-ENEHYDRAZIDE
(2E)-N'-{[2-(butan-2-yl)phenoxy]acetyl}-3-(2-chlorophenyl)prop-2-enehydrazide
(E)-N'-[2-(2-butan-2-ylphenoxy)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
2-[2-(sec-butyl)phenoxy]-N'-[(E)-3-(2-chlorophenyl)-2-propenoyl]acetohydrazide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 622.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 330.0±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 108.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 440.63
    ACD/KOC (pH 5.5): 2717.86
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 438.83
    ACD/KOC (pH 7.4): 2706.75
    Polar Surface Area: 67 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 322.2±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-013  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  0.3428
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.381E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -10.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5675
   Biowin2 (Non-Linear Model)     :   0.1577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0046  (months      )
   Biowin4 (Primary Survey Model) :   3.1328  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4424
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4872
 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):  1.33E-008 Pa (1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  948 
   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 =  66.0495 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.7095 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.943 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.868 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.88E+005
      Log Koc:  5.274 

 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 = 2.935 (BCF = 861.8)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.469E+009  hours   (1.445E+008 days)
    Half-Life from Model Lake : 3.784E+010  hours   (1.577E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0163          3.38         1000       
   Water     7.86            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  12.9            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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