ChemSpider 2D Image | ACETOPHENONE-DNPH | C14H12N4O4

ACETOPHENONE-DNPH

  • Molecular FormulaC14H12N4O4
  • Average mass300.270 Da
  • Monoisotopic mass300.085846 Da
  • ChemSpider ID4514343
  • 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-(1-phenylethyliden)hydrazin [German] [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophenyl)-2-(1-phenylethylidene)hydrazine [ACD/IUPAC Name]
(2E)-1-(2,4-Dinitrophényl)-2-(1-phényléthylidène)hydrazine [French] [ACD/IUPAC Name]
1677-87-8 [RN]
1-phenylethan-1-one (2,4-dinitrophenyl)hydrazone
1-Phenylethanone 2-(2,4-dinitrophenyl)hydrazone
ACETOPHENONE-DNPH
Ethanone, 1-phenyl-, (2,4-dinitrophenyl)hydrazone
Ethanone, 1-phenyl-, 2-(2,4-dinitrophenyl)hydrazone, (1E)- [ACD/Index Name]
(1E)-1-Phenylethanone (2,4-dinitrophenyl)hydrazone
More...

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

AIDS124018 [DBID]
AIDS-124018 [DBID]
NSC6129 [DBID]
ZINC04265445 [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: 455.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.2±31.5 °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: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 412.97
ACD/KOC (pH 5.5): 2594.63
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 412.99
ACD/KOC (pH 7.4): 2594.73
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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-016  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  144.5
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.133E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -19.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4272
   Biowin2 (Non-Linear Model)     :   0.1214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3149
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4405
 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):  2E-011 Pa (1.5E-013 mm Hg)
  Log Koa (Koawin est  ): 20.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+005 
       Octanol/air (Koa) model:  1.57E+008 
   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 =   5.6029 E-12 cm3/molecule-sec
      Half-Life =     1.909 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.908 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 = 0.681 (BCF = 4.798)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.324E+017  hours   (1.802E+016 days)
    Half-Life from Model Lake : 4.718E+018  hours   (1.966E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       2.56e-007       45.8         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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