ChemSpider 2D Image | Propanal, 2,2-dimethyl-, (2,4-dinitrophenyl)hydrazone | C11H14N4O4

Propanal, 2,2-dimethyl-, (2,4-dinitrophenyl)hydrazone

  • Molecular FormulaC11H14N4O4
  • Average mass266.253 Da
  • Monoisotopic mass266.101501 Da
  • ChemSpider ID4575606

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(2,2-Dimethylpropyliden)-2-(2,4-dinitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(1E)-1-(2,2-Dimethylpropylidene)-2-(2,4-dinitrophenyl)hydrazine [ACD/IUPAC Name]
(1E)-1-(2,2-Diméthylpropylidène)-2-(2,4-dinitrophényl)hydrazine [French] [ACD/IUPAC Name]
Propanal, 2,2-dimethyl-, (2,4-dinitrophenyl)hydrazone
Propanal, 2,2-dimethyl-, 2-(2,4-dinitrophenyl)hydrazone, (1E)- [ACD/Index Name]
13608-36-1 [RN]
2, 2-Dimethylpropanal 2,4-dinitrophenylhydrazone
2,2-Dimethylpropanal 2,4-dinitrophenylhydrazone

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

NSC409592 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 399.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.3±27.9 °C
Index of Refraction: 1.582
Molar Refractivity: 68.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 398.73
ACD/KOC (pH 5.5): 2529.89
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.95
ACD/KOC (pH 7.4): 2531.29
Polar Surface Area: 116 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 204.1±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-014  (Modified Grain method)
    Subcooled liquid VP: 9.56E-012 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):  1661
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -17.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1313
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2268  (months      )
   Biowin4 (Primary Survey Model) :   3.2003  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2370
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8408
 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):  1.27E-009 Pa (9.56E-012 mm Hg)
  Log Koa (Koawin est  ): 18.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+003 
       Octanol/air (Koa) model:  5.31E+005 
   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 =   4.0279 E-12 cm3/molecule-sec
      Half-Life =     2.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.866 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    :  6965
      Log Koc:  3.843 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+016  hours   (5.856E+014 days)
    Half-Life from Model Lake : 1.533E+017  hours   (6.389E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.07e-007       63.7         1000       
   Water     45.5            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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