ChemSpider 2D Image | Methyl (2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinecarboxylate | C10H11BrN2O2

Methyl (2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinecarboxylate

  • Molecular FormulaC10H11BrN2O2
  • Average mass271.111 Da
  • Monoisotopic mass270.000397 Da
  • ChemSpider ID7855800

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[1-(4-Bromophényl)éthylidène]hydrazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 2-[1-(4-bromophenyl)ethylidene]-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-2-[1-(4-bromophenyl)ethylidene]hydrazinecarboxylate [ACD/IUPAC Name]
Methyl-(2E)-2-[1-(4-bromphenyl)ethyliden]hydrazincarboxylat [German] [ACD/IUPAC Name]
1211461-40-3 [RN]
METHYL 2-(1-(4-BROMOPHENYL)ETHYLIDENE)-1-HYDRAZINECARBOXYLATE
methyl 2-[1-(4-bromophenyl)ethylidene]-1-hydrazinecarboxylate
MFCD00792940 [MDL number]
N'-[(1E)-1-(4-bromophenyl)ethylidene]methoxycarbohydrazide

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: 1.565
Molar Refractivity: 61.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.99
ACD/KOC (pH 5.5): 636.48
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.75
ACD/KOC (pH 7.4): 633.88
Polar Surface Area: 51 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 189.1±7.0 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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000127  (Modified Grain method)
    Subcooled liquid VP: 0.000549 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):  15.75
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.877E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -6.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5081
   Biowin2 (Non-Linear Model)     :   0.0745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1060
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2952
 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):  0.0732 Pa (0.000549 mm Hg)
  Log Koa (Koawin est  ): 10.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.1E-005 
       Octanol/air (Koa) model:  0.00505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00148 
       Mackay model           :  0.00327 
       Octanol/air (Koa) model:  0.288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9926 E-12 cm3/molecule-sec
      Half-Life =     2.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2454
      Log Koc:  3.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.683E-005  L/mol-sec
  Kb Half-Life at pH 8:     818.450  years  
  Kb Half-Life at pH 7:    8184.498  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.057 (BCF = 114.1)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.133E+005  hours   (8887 days)
    Half-Life from Model Lake : 2.327E+006  hours   (9.695E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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       0.0324          51.4         1000       
   Water     11.6            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.02            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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