ChemSpider 2D Image | MFCD02149682 | C15H21N3O2

MFCD02149682

  • Molecular FormulaC15H21N3O2
  • Average mass275.346 Da
  • Monoisotopic mass275.163391 Da
  • ChemSpider ID727460

More details:

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

302909-62-2 [RN]
MFCD02149682
N'-Cyclohexyliden-2-[(4-methoxyphenyl)amino]acetohydrazid [German] [ACD/IUPAC Name]
N'-cyclohexylidene-2-(4-methoxyanilino)acetohydrazide
N'-Cyclohexylidene-2-[(4-methoxyphenyl)amino]acetohydrazide [ACD/IUPAC Name]
N'-Cyclohexylidène-2-[(4-méthoxyphényl)amino]acétohydrazide [French] [ACD/IUPAC Name]
(4-Methoxy-phenylamino)-acetic acid cyclohexylidene-hydrazide
AC1LH6EV
AGN-PC-0JWQ6P
AKOS000491839
More...

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

AN-329/40528750 [DBID]
ZINC00358235 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.579
    Molar Refractivity: 77.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.63
    ACD/KOC (pH 5.5): 188.27
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.76
    ACD/KOC (pH 7.4): 190.60
    Polar Surface Area: 63 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 43.3±7.0 dyne/cm
    Molar Volume: 234.1±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 6.84E-007 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):  19.08
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1168.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.64E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.829E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -9.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5146
   Biowin2 (Non-Linear Model)     :   0.3635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1118
   Biowin6 (MITI Non-Linear Model):   0.0386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  9.12E-005 Pa (6.84E-007 mm Hg)
  Log Koa (Koawin est  ): 13.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  4.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.725 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8090 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2921
      Log Koc:  3.466 

 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 = 1.960 (BCF = 91.29)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.669E+008  hours   (1.112E+007 days)
    Half-Life from Model Lake : 2.912E+009  hours   (1.213E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       7.06e-005       4.52         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement