ChemSpider 2D Image | MFCD02575858 | C10H7Cl2N3O2

MFCD02575858

  • Molecular FormulaC10H7Cl2N3O2
  • Average mass272.087 Da
  • Monoisotopic mass270.991547 Da
  • ChemSpider ID739971

More details:

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

1-(3,4-Dichlorbenzyl)-4-nitro-1H-pyrazol [German] [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-4-nitro-1H-pyrazole [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-4-nitro-1H-pyrazole [French] [ACD/IUPAC Name]
1-(3,4-Dichloro-benzyl)-4-nitro-1H-pyrazole
1-[(3,4-dichlorophenyl)methyl]-4-nitro-1H-pyrazole
1-[(3,4-dichlorophenyl)methyl]-4-nitropyrazole
1H-Pyrazole, 1-[(3,4-dichlorophenyl)methyl]-4-nitro- [ACD/Index Name]
333444-52-3 [RN]
MFCD02575858
AC1LI0JI
More...

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

AG-690/40638313 [DBID]
BAS 02107864 [DBID]
ZINC00380115 [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: 436.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.6±3.0 kJ/mol
    Flash Point: 217.9±27.3 °C
    Index of Refraction: 1.665
    Molar Refractivity: 65.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.34
    ACD/BCF (pH 5.5): 203.56
    ACD/KOC (pH 5.5): 1563.74
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 203.56
    ACD/KOC (pH 7.4): 1563.74
    Polar Surface Area: 64 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 176.1±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-006  (Modified Grain method)
    Subcooled liquid VP: 4.06E-005 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):  8.687
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.778E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -6.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.669
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0519
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0151  (months      )
   Biowin4 (Primary Survey Model) :   3.0161  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2872
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6670
 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):  0.00541 Pa (4.06E-005 mm Hg)
  Log Koa (Koawin est  ): 9.669
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  0.00115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  0.0839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4284 E-12 cm3/molecule-sec
      Half-Life =     1.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2049
      Log Koc:  3.312 

 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 = 1.934 (BCF = 85.84)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.998E+004  hours   (2916 days)
    Half-Life from Model Lake : 7.636E+005  hours   (3.182E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.0616          39.9         1000       
   Water     9.79            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement