ChemSpider 2D Image | 4-{2-[(2-Bromo-4-isopropylphenoxy)acetyl]hydrazino}-4-oxobutanoic acid | C15H19BrN2O5

4-{2-[(2-Bromo-4-isopropylphenoxy)acetyl]hydrazino}-4-oxobutanoic acid

  • Molecular FormulaC15H19BrN2O5
  • Average mass387.226 Da
  • Monoisotopic mass386.047729 Da
  • ChemSpider ID2573664

More details:






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

4-{2-[(2-Brom-4-isopropylphenoxy)acetyl]hydrazino}-4-oxobutansäure [German] [ACD/IUPAC Name]
4-{2-[(2-Bromo-4-isopropylphenoxy)acetyl]hydrazino}-4-oxobutanoic acid [ACD/IUPAC Name]
Acide 4-{2-[2-(2-bromo-4-isopropylphénoxy)acétyl]hydrazino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[2-[2-[2-bromo-4-(1-methylethyl)phenoxy]acetyl]hydrazide] [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 640.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 341.2±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 23.72
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 268.7±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  45.12
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0627e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.765E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -14.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7121
   Biowin2 (Non-Linear Model)     :   0.3319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1057
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7520
 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):  1.79E-008 Pa (1.34E-010 mm Hg)
  Log Koa (Koawin est  ): 16.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  168 
       Octanol/air (Koa) model:  1.85E+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 =  29.0780 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.414 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    :  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: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.046E+013  hours   (8.527E+011 days)
    Half-Life from Model Lake : 2.232E+014  hours   (9.302E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       5.7e-006        8.83         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr




                    

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