ChemSpider 2D Image | 2-({2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}carbonyl)benzoic acid | C20H22N2O5

2-({2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}carbonyl)benzoic acid

  • Molecular FormulaC20H22N2O5
  • Average mass370.399 Da
  • Monoisotopic mass370.152863 Da
  • ChemSpider ID875168

More details:






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

1,2-Benzenedicarboxylic acid, mono[2-[2-[5-methyl-2-(1-methylethyl)phenoxy]acetyl]hydrazide] [ACD/Index Name]
2-({2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}carbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-({2-[(2-Isopropyl-5-methylphenoxy)acetyl]hydrazino}carbonyl)benzoic acid [ACD/IUPAC Name]
Acide 2-({2-[2-(2-isopropyl-5-méthylphénoxy)acétyl]hydrazino}carbonyl)benzoïque [French] [ACD/IUPAC Name]
2-({2-[2-(2-isopropyl-5-methylphenoxy)acetyl]hydrazino}carbonyl)benzoic acid
2-(2-(2-(2-isopropyl-5-methylphenoxy)acetyl)hydrazinecarbonyl)benzoic acid
2-(N-{2-[5-methyl-2-(methylethyl)phenoxy]acetylamino}carbamoyl)benzoic acid
2-[(2-{[5-methyl-2-(propan-2-yl)phenoxy]acetyl}hydrazinyl)carbonyl]benzoic acid
2-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]carbamoyl]benzoic acid
2-{N'-[2-(2-Isopropyl-5-methyl-phenoxy)-acetyl]-hydrazinocarbonyl}-benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41080823 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 661.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 353.7±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.39
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 299.5±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-011 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):  4.016
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  763.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9893
   Biowin2 (Non-Linear Model)     :   0.9727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0511
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0254
 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):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 18.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  3.72E+005 
   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 =  86.2439 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.488 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    :  1044
      Log Koc:  3.019 

 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: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.791E+013  hours   (7.464E+011 days)
    Half-Life from Model Lake : 1.954E+014  hours   (8.143E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       7.39e-005       2.98         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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