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Search term: MF = 'C_{11}H_{13}BrN_{2}O_{2}'
ChemSpider 2D Image | Ethyl (2E)-2-[(4-bromophenyl)hydrazono]propanoate | C11H13BrN2O2

Ethyl (2E)-2-[(4-bromophenyl)hydrazono]propanoate

  • Molecular FormulaC11H13BrN2O2
  • Average mass285.137 Da
  • Monoisotopic mass284.016022 Da
  • ChemSpider ID5667935

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-[(4-Bromophényl)hydrazono]propanoate d'éthyle [French] [ACD/IUPAC Name]
16382-11-9 [RN]
Ethyl (2E)-2-[(4-bromophenyl)hydrazono]propanoate [ACD/IUPAC Name]
Ethyl-(2E)-2-[(4-bromphenyl)hydrazono]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 2-[2-(4-bromophenyl)hydrazinylidene]-, ethyl ester, (2E)- [ACD/Index Name]
(2E)-2-[(4-bromophenyl)hydrazinylidene]propanoic acid ethyl ester
(E)-ethyl 2-(2-(4-bromophenyl)hydrazono)propanoate
(E)-ethyl2-(2-(4-bromophenyl)hydrazono)propanoate
(E)-ethyl-2-(2-(4-bromophenyl)hydrazono)propanoate
1-bromo-2-isothiocyanato-ethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04738230 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 339.4±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.1±28.4 °C
Index of Refraction: 1.559
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 372.13
ACD/KOC (pH 5.5): 2408.26
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 372.11
ACD/KOC (pH 7.4): 2408.14
Polar Surface Area: 51 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 40.3±7.0 dyne/cm
Molar Volume: 205.2±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000276 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):  13.31
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.440E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6756
   Biowin2 (Non-Linear Model)     :   0.7960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4575
   Biowin6 (MITI Non-Linear Model):   0.3081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4931
 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):  0.0368 Pa (0.000276 mm Hg)
  Log Koa (Koawin est  ): 8.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-005 
       Octanol/air (Koa) model:  0.000131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00294 
       Mackay model           :  0.00648 
       Octanol/air (Koa) model:  0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0554 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.132 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00471 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.3
      Log Koc:  2.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.051 (BCF = 112.4)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5817  hours   (242.4 days)
    Half-Life from Model Lake :  6.36E+004  hours   (2650 days)

 Removal In Wastewater Treatment:
    Total removal:              14.73  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.418           18.3         1000       
   Water     15.7            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  1.34            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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