ChemSpider 2D Image | o-Tolualdehyde-2,4-DNPH | C14H12N4O4

o-Tolualdehyde-2,4-DNPH

  • Molecular FormulaC14H12N4O4
  • Average mass300.270 Da
  • Monoisotopic mass300.085846 Da
  • ChemSpider ID7833694

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(2,4-Dinitrophenyl)-2-(2-methylbenzyliden)hydrazin [German] [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophenyl)-2-(2-methylbenzylidene)hydrazine [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophényl)-2-(2-méthylbenzylidène)hydrazine [French] [ACD/IUPAC Name]
1773-44-0 [RN]
Benzaldehyde, 2-methyl-, (2,4-dinitrophenyl)hydrazone
Benzaldehyde, 2-methyl-, 2-(2,4-dinitrophenyl)hydrazone [ACD/Index Name]
o-Tolualdehyde, (2,4-dinitrophenyl)hydrazone
o-Tolualdehyde-2,4-DNPH
(E)-1-(2,4-DINITROPHENYL)-2-[(2-METHYLPHENYL)METHYLIDENE]HYDRAZINE
2-Methylbenzaldehyde (2,4-dinitrophenyl)hydrazone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

429708_ALDRICH [DBID]
442722_SUPELCO [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: 471.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.9±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 79.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 690.83
ACD/KOC (pH 5.5): 3749.93
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 690.73
ACD/KOC (pH 7.4): 3749.40
Polar Surface Area: 116 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 220.3±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-016  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  480.4
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.599E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -19.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3537
   Biowin2 (Non-Linear Model)     :   0.0391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2889  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2361  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2918
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8224
 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):  1.59E-011 Pa (1.19E-013 mm Hg)
  Log Koa (Koawin est  ): 20.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+005 
       Octanol/air (Koa) model:  4.66E+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 =   9.3413 E-12 cm3/molecule-sec
      Half-Life =     1.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.740 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    :  6.171E+004
      Log Koc:  4.790 

 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 = 0.211 (BCF = 1.624)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.212E+017  hours   (2.171E+016 days)
    Half-Life from Model Lake : 5.685E+018  hours   (2.369E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       3.25e-007       27.5         1000       
   Water     38.3            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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