ChemSpider 2D Image | 2-Methyl-N-[2-({(2E)-2-[4-(octyloxy)benzylidene]hydrazino}carbonyl)phenyl]benzamide | C30H35N3O3

2-Methyl-N-[2-({(2E)-2-[4-(octyloxy)benzylidene]hydrazino}carbonyl)phenyl]benzamide

  • Molecular FormulaC30H35N3O3
  • Average mass485.617 Da
  • Monoisotopic mass485.267853 Da
  • ChemSpider ID7871124

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Methyl-N-[2-({(2E)-2-[4-(octyloxy)benzyliden]hydrazino}carbonyl)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Methyl-N-[2-({(2E)-2-[4-(octyloxy)benzylidene]hydrazino}carbonyl)phenyl]benzamide [ACD/IUPAC Name]
2-Méthyl-N-[2-({(2E)-2-[4-(octyloxy)benzylidène]hydrazino}carbonyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2-methylbenzoyl)amino]-, 2-[(1E)-[4-(octyloxy)phenyl]methylene]hydrazide [ACD/Index Name]
2-METHYL-N-(2-{N`-[(1E)-[4-(OCTYLOXY)PHENYL]METHYLIDENE]HYDRAZINECARBONYL}PHENYL)BENZAMIDE
2-methyl-N-[2-({(2E)-2-[4-(octyloxy)benzylidene]hydrazinyl}carbonyl)phenyl]benzamide
2-Methyl-N-[2-(4-octyloxy-benzylidene-hydrazinocarbonyl)-phenyl]-benzamide
N-(2-{N-[(1E)-2-(4-octyloxyphenyl)-1-azavinyl]carbamoyl}phenyl)(2-methylphenyl)carboxamide

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

A0617/0028581 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 145.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.13
ACD/LogD (pH 5.5): 7.92
ACD/BCF (pH 5.5): 617044.63
ACD/KOC (pH 5.5): 485600.69
ACD/LogD (pH 7.4): 7.92
ACD/BCF (pH 7.4): 617008.06
ACD/KOC (pH 7.4): 485571.91
Polar Surface Area: 80 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 442.9±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) =  8.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  715.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-017  (Modified Grain method)
    Subcooled liquid VP: 6.47E-014 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):  7.038e-005
       log Kow used: 8.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6826e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.396E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.31  (KowWin est)
  Log Kaw used:  -11.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0215
   Biowin2 (Non-Linear Model)     :   0.9699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2371  (months      )
   Biowin4 (Primary Survey Model) :   3.6302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0141
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2530
 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):  8.63E-012 Pa (6.47E-014 mm Hg)
  Log Koa (Koawin est  ): 19.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+005 
       Octanol/air (Koa) model:  1.5E+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 =  67.4094 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.904 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    :  1.415E+006
      Log Koc:  6.151 

 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 = 1.511 (BCF = 32.43)
       log Kow used: 8.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.583E+010  hours   (6.596E+008 days)
    Half-Life from Model Lake : 1.727E+011  hours   (7.196E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0306          3.81         1000       
   Water     1.36            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.7            1.3e+004     0          
     Persistence Time: 4.89e+003 hr

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