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Search term: MF = 'C_{14}H_{11}ClN_{4}O_{4}'
ChemSpider 2D Image | MFCD00095770 | C14H11ClN4O4

MFCD00095770

  • Molecular FormulaC14H11ClN4O4
  • Average mass334.715 Da
  • Monoisotopic mass334.046875 Da
  • ChemSpider ID7832864

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(2-Chlorbenzyliden)-2-(4-methyl-2,6-dinitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(1E)-1-(2-Chlorobenzylidene)-2-(4-methyl-2,6-dinitrophenyl)hydrazine [ACD/IUPAC Name]
(1E)-1-(2-Chlorobenzylidène)-2-(4-méthyl-2,6-dinitrophényl)hydrazine [French] [ACD/IUPAC Name]
4842-30-2 [RN]
Benzaldehyde, 2-chloro-, 2-(4-methyl-2,6-dinitrophenyl)hydrazone [ACD/Index Name]
MFCD00095770
2-CHLOROBENZALDEHYDE (2,6-DINITRO-4-METHYLPHENYL)HYDRAZONE
BENZALDEHYDE,2-CHLORO-, 2-(4-METHYL-2,6-DINITROPHENYL)HYDRAZONE

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

NSC204510 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 494.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 253.0±28.7 °C
Index of Refraction: 1.651
Molar Refractivity: 83.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.19
ACD/BCF (pH 5.5): 5216.16
ACD/KOC (pH 5.5): 15939.32
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 5209.13
ACD/KOC (pH 7.4): 15917.84
Polar Surface Area: 116 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 59.3±7.0 dyne/cm
Molar Volume: 229.6±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-009  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  1.133
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.532E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -5.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1496
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8389  (months      )
   Biowin4 (Primary Survey Model) :   2.9142  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5716
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9056
 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):  3.23E-005 Pa (2.42E-007 mm Hg)
  Log Koa (Koawin est  ): 9.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.093 
       Octanol/air (Koa) model:  0.00209 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.771 
       Mackay model           :  0.881 
       Octanol/air (Koa) model:  0.143 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7903 E-12 cm3/molecule-sec
      Half-Life =     2.822 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.826 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.382E+004
      Log Koc:  4.377 

 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 = 2.401 (BCF = 251.9)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.478E+004  hours   (1449 days)
    Half-Life from Model Lake : 3.796E+005  hours   (1.582E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.224           67.7         1000       
   Water     9.57            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  3.09            1.3e+004     0          
     Persistence Time: 2.51e+003 hr

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