ChemSpider 2D Image | 2-(4-Bromophenoxy)-N'-cyclopentylideneacetohydrazide | C13H15BrN2O2

2-(4-Bromophenoxy)-N'-cyclopentylideneacetohydrazide

  • Molecular FormulaC13H15BrN2O2
  • Average mass311.174 Da
  • Monoisotopic mass310.031677 Da
  • ChemSpider ID696907

More details:

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

2-(4-Bromophenoxy)-N'-cyclopentylideneacetohydrazide [ACD/IUPAC Name]
2-(4-Bromophénoxy)-N'-cyclopentylidèneacétohydrazide [French] [ACD/IUPAC Name]
2-(4-Bromphenoxy)-N'-cyclopentylidenacetohydrazid [German] [ACD/IUPAC Name]
Acetic acid, 2-(4-bromophenoxy)-, 2-cyclopentylidenehydrazide [ACD/Index Name]
(4-Bromo-phenoxy)-acetic acid cyclopentylidene-hydrazide
2-(4-bromophenoxy)-N-(cyclopentylideneamino)acetamide
2-(4-bromophenoxy)-N-(cyclopentylideneazamethyl)acetamide
2-(4-BROMOPHENOXY)-N`-CYCLOPENTYLIDENEACETOHYDRAZIDE
acetic acid, (4-bromophenoxy)-, cyclopentylidenehydrazide
MFCD00438881

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

BAS 00165150 [DBID]
CBDivE_006970 [DBID]
ZINC00301162 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.612
    Molar Refractivity: 73.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.34
    ACD/KOC (pH 5.5): 599.43
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.38
    ACD/KOC (pH 7.4): 599.89
    Polar Surface Area: 51 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 210.7±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.63E-006 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):  2.198
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.464 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.532E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -7.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6210
   Biowin2 (Non-Linear Model)     :   0.3016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.1447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1783
 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):  0.000217 Pa (1.63E-006 mm Hg)
  Log Koa (Koawin est  ): 11.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.333 
       Mackay model           :  0.525 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5539 E-12 cm3/molecule-sec
      Half-Life =     0.547 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.429 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6529
      Log Koc:  3.815 

 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 = 2.620 (BCF = 416.4)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.066E+006  hours   (8.607E+004 days)
    Half-Life from Model Lake : 2.253E+007  hours   (9.389E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00571         13.1         1000       
   Water     10.5            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.1             8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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