ChemSpider 2D Image | 2-Methoxyethyl 4-[({2-[(2-bromo-4-methylphenoxy)acetyl]hydrazino}carbonothioyl)amino]-4-oxobutanoate | C17H22BrN3O6S

2-Methoxyethyl 4-[({2-[(2-bromo-4-methylphenoxy)acetyl]hydrazino}carbonothioyl)amino]-4-oxobutanoate

  • Molecular FormulaC17H22BrN3O6S
  • Average mass476.342 Da
  • Monoisotopic mass475.041260 Da
  • ChemSpider ID12590622

More details:

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

2-Methoxyethyl 4-[({2-[(2-bromo-4-methylphenoxy)acetyl]hydrazino}carbonothioyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
2-Methoxyethyl-4-[({2-[(2-brom-4-methylphenoxy)acetyl]hydrazino}carbonothioyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
4-[({2-[2-(2-Bromo-4-méthylphénoxy)acétyl]hydrazino}carbonothioyl)amino]-4-oxobutanoate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[[2-[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinyl]thioxomethyl]amino]-4-oxo-, 2-methoxyethyl ester [ACD/Index Name]
butanoic acid, 4-[[[2-[(2-bromo-4-methylphenoxy)acetyl]hydrazino]thioxomethyl]amino]-4-oxo-, 2-methoxyethyl ester

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.573
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.66
ACD/KOC (pH 5.5): 148.30
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 48.38
Polar Surface Area: 147 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 330.0±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-015  (Modified Grain method)
    Subcooled liquid VP: 3.91E-012 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):  28.88
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -15.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6340
   Biowin2 (Non-Linear Model)     :   0.6756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9549  (months      )
   Biowin4 (Primary Survey Model) :   3.4402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0695
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2469
 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):  5.21E-010 Pa (3.91E-012 mm Hg)
  Log Koa (Koawin est  ): 17.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E+003 
       Octanol/air (Koa) model:  5.33E+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 =  97.6308 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 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    :  57.89
      Log Koc:  1.763 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.725E-002  L/mol-sec
  Kb Half-Life at pH 8:      82.486  days   
  Kb Half-Life at pH 7:       2.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.693 (BCF = 4.937)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.27E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.758E+014  hours   (7.324E+012 days)
    Half-Life from Model Lake : 1.917E+015  hours   (7.99E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       2.66e-005       2.63         1000       
   Water     27.5            1.44e+003    1000       
   Soil      72.5            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.72e+003 hr

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