ChemSpider 2D Image | 1-Cyclooctylidene-2-(2,4-dinitrophenyl)hydrazine | C14H18N4O4

1-Cyclooctylidene-2-(2,4-dinitrophenyl)hydrazine

  • Molecular FormulaC14H18N4O4
  • Average mass306.317 Da
  • Monoisotopic mass306.132813 Da
  • ChemSpider ID241001

More details:

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

1-Cyclooctyliden-2-(2,4-dinitrophenyl)hydrazin [German] [ACD/IUPAC Name]
1-Cyclooctylidene-2-(2,4-dinitrophenyl)hydrazine [ACD/IUPAC Name]
1-Cyclooctylidène-2-(2,4-dinitrophényl)hydrazine [French] [ACD/IUPAC Name]
Cyclooctanone, 2-(2,4-dinitrophenyl)hydrazone [ACD/Index Name]
1459-62-7 [RN]
14648-22-7 [RN]
AC1L6TSG
AC1Q1YXF
AGN-PC-0JO4K5
AR-1C2631
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/00777036 [DBID]
NSC119564 [DBID]
ZINC04128388 [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: 459.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.6±31.5 °C
    Index of Refraction: 1.637
    Molar Refractivity: 79.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.17
    ACD/LogD (pH 5.5): 4.83
    ACD/BCF (pH 5.5): 2739.59
    ACD/KOC (pH 5.5): 10043.09
    ACD/LogD (pH 7.4): 4.83
    ACD/BCF (pH 7.4): 2748.89
    ACD/KOC (pH 7.4): 10077.16
    Polar Surface Area: 116 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 60.1±7.0 dyne/cm
    Molar Volume: 221.1±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-016  (Modified Grain method)
    Subcooled liquid VP: 1.83E-013 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):  14.54
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.807 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -17.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2962
   Biowin2 (Non-Linear Model)     :   0.0206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2960  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2363
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9421
 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):  2.44E-011 Pa (1.83E-013 mm Hg)
  Log Koa (Koawin est  ): 20.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+005 
       Octanol/air (Koa) model:  7.11E+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 =  11.0312 E-12 cm3/molecule-sec
      Half-Life =     0.970 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.635 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    :  6.884E+004
      Log Koc:  4.838 

 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 = 1.548 (BCF = 35.35)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.46E+016  hours   (6.083E+014 days)
    Half-Life from Model Lake : 1.593E+017  hours   (6.636E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       4.66e-006       23.3         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.251           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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