ChemSpider 2D Image | (2E)-4-{2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}-4-oxo-2-butenoic acid | C16H20N2O5

(2E)-4-{2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}-4-oxo-2-butenoic acid

  • Molecular FormulaC16H20N2O5
  • Average mass320.340 Da
  • Monoisotopic mass320.137207 Da
  • ChemSpider ID1284378

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-4-{2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}-4-oxo-2-butenoic acid [ACD/IUPAC Name]
(2E)-4-{2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}-4-oxo-2-butensäure [German] [ACD/IUPAC Name]
(2E)-4-{2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}-4-oxobut-2-enoic acid
2-Butenedioic acid, mono[2-[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]hydrazide], (2E)- [ACD/Index Name]
Acide (2E)-4-{2-[2-(2-isopropyl-5-méthylphénoxy)acétyl]hydrazino}-4-oxo-2-buténoïque [French] [ACD/IUPAC Name]
(2E)-3-(N-{2-[5-methyl-2-(methylethyl)phenoxy]acetylamino}carbamoyl)prop-2-enoic acid
(2E)-4-(2-{[5-methyl-2-(propan-2-yl)phenoxy]acetyl}hydrazinyl)-4-oxobut-2-enoic acid
(E)-4-(2-(2-(2-isopropyl-5-methylphenoxy)acetyl)hydrazinyl)-4-oxobut-2-enoic acid
(E)-4-[2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinyl]-4-oxobut-2-enoic acid
(E)-4-{2-[2-(2-isopropyl-5-methylphenoxy)acetyl]hydrazino}-4-oxo-2-butenoic acid
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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: 607.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 95.0±3.0 kJ/mol
    Flash Point: 321.4±31.5 °C
    Index of Refraction: 1.553
    Molar Refractivity: 84.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): -1.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 262.4±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-012  (Modified Grain method)
    Subcooled liquid VP: 3.4E-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):  45.83
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.205E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -14.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9090
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6480  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7112  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1185
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1812
 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):  4.53E-008 Pa (3.4E-010 mm Hg)
  Log Koa (Koawin est  ): 17.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.2 
       Octanol/air (Koa) model:  7.71E+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 =  92.6680 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  93.5990 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.385 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.371 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (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    :  220.9
      Log Koc:  2.344 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.687E+013  hours   (1.12E+012 days)
    Half-Life from Model Lake : 2.931E+014  hours   (1.221E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       1.35e-006       2.75         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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