ChemSpider 2D Image | 2-({2-[(3-Bromophenyl)amino]-2-oxoethoxy}acetyl)hydrazinecarboxamide | C11H13BrN4O4

2-({2-[(3-Bromophenyl)amino]-2-oxoethoxy}acetyl)hydrazinecarboxamide

  • Molecular FormulaC11H13BrN4O4
  • Average mass345.149 Da
  • Monoisotopic mass344.012024 Da
  • ChemSpider ID2600106

More details:

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

2-({2-[(3-Bromophenyl)amino]-2-oxoethoxy}acetyl)hydrazinecarboxamide [ACD/IUPAC Name]
2-({2-[(3-Bromphenyl)amino]-2-oxoethoxy}acetyl)hydrazincarboxamid [German] [ACD/IUPAC Name]
2-(2-{2-[(3-Bromophényl)amino]-2-oxoéthoxy}acétyl)hydrazinecarboxamide [French] [ACD/IUPAC Name]
Acetic acid, 2-[2-[(3-bromophenyl)amino]-2-oxoethoxy]-, 2-(aminocarbonyl)hydrazide [ACD/Index Name]
2-{[(3-BROMOPHENYL)CARBAMOYL]METHOXY}-N-(CARBAMOYLAMINO)ACETAMIDE

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

ZINC04689273 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.629
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.05
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.77
Polar Surface Area: 123 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 210.1±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-013  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  1076
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.807E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -20.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3357
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2375  (months      )
   Biowin4 (Primary Survey Model) :   3.3919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2611
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3188
 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):  3.35E-008 Pa (2.51E-010 mm Hg)
  Log Koa (Koawin est  ): 19.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.6 
       Octanol/air (Koa) model:  1.52E+007 
   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 =  23.8624 E-12 cm3/molecule-sec
      Half-Life =     0.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.379 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    :  11.82
      Log Koc:  1.072 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.124E+019  hours   (4.682E+017 days)
    Half-Life from Model Lake : 1.226E+020  hours   (5.108E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.72e-012       10.8         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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