ChemSpider 2D Image | N'-{[5-(3-Bromophenyl)-2-furyl]methylene}-2-[4-(2-methyl-2-propanyl)phenyl]cyclopropanecarbohydrazide | C25H25BrN2O2

N'-{[5-(3-Bromophenyl)-2-furyl]methylene}-2-[4-(2-methyl-2-propanyl)phenyl]cyclopropanecarbohydrazide

  • Molecular FormulaC25H25BrN2O2
  • Average mass465.382 Da
  • Monoisotopic mass464.109924 Da
  • ChemSpider ID2964667

More details:

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

Cyclopropanecarboxylic acid, 2-[4-(1,1-dimethylethyl)phenyl]-, 2-[[5-(3-bromophenyl)-2-furanyl]methylene]hydrazide [ACD/Index Name]
N'-{[5-(3-Bromophenyl)-2-furyl]methylene}-2-[4-(2-methyl-2-propanyl)phenyl]cyclopropanecarbohydrazide [ACD/IUPAC Name]
N'-{[5-(3-Bromophényl)-2-furyl]méthylène}-2-[4-(2-méthyl-2-propanyl)phényl]cyclopropanecarbohydrazide [French] [ACD/IUPAC Name]
N'-{[5-(3-Bromphenyl)-2-furyl]methylen}-2-[4-(2-methyl-2-propanyl)phenyl]cyclopropancarbohydrazid [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.625
Molar Refractivity: 123.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27574.18
ACD/KOC (pH 5.5): 52492.42
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27574.15
ACD/KOC (pH 7.4): 52492.36
Polar Surface Area: 55 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 44.2±7.0 dyne/cm
Molar Volume: 349.2±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) =  7.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  0.0007739
       log Kow used: 7.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.206E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.24  (KowWin est)
  Log Kaw used:  -9.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2864
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8008  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3419
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8200
 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):  2.59E-008 Pa (1.94E-010 mm Hg)
  Log Koa (Koawin est  ): 16.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  116 
       Octanol/air (Koa) model:  8.77E+003 
   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 =  78.3249 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.632E+007
      Log Koc:  7.420 

 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 = 4.475 (BCF = 2.983e+004)
       log Kow used: 7.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+008  hours   (4.422E+006 days)
    Half-Life from Model Lake : 1.158E+009  hours   (4.825E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0106          3.28         1000       
   Water     0.761           4.32e+003    1000       
   Soil      43.2            8.64e+003    1000       
   Sediment  56              3.89e+004    0          
     Persistence Time: 1.14e+004 hr

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