ChemSpider 2D Image | CHEMBRDG-BB 5992149 | C12H10ClN3O4

CHEMBRDG-BB 5992149

  • Molecular FormulaC12H10ClN3O4
  • Average mass295.678 Da
  • Monoisotopic mass295.035980 Da
  • ChemSpider ID734013

More details:

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

4-((4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl)benzoic acid
4-[(4-Chlor-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(4-Chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid [ACD/IUPAC Name]
4-[(4-CHLORO-5-METHYL-3-NITROPYRAZOL-1-YL)METHYL]BENZOIC ACID
491831-83-5 [RN]
Acide 4-[(4-chloro-5-méthyl-3-nitro-1H-pyrazol-1-yl)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
CHEMBRDG-BB 5992149
MFCD01114905 [MDL number]
4-({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}methyl)benzoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37166230 [DBID]
BAS 06331098 [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: 535.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 277.8±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 71.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.55
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 5.72
    ACD/KOC (pH 5.5): 48.44
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.49
    Polar Surface Area: 101 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 61.7±7.0 dyne/cm
    Molar Volume: 192.7±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-008  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  9.717
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.684E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -10.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3508
   Biowin2 (Non-Linear Model)     :   0.0621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1826  (months      )
   Biowin4 (Primary Survey Model) :   3.0866  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0467
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2755
 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):  7.87E-005 Pa (5.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0381 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.579 
       Mackay model           :  0.753 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3840 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.666 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187
      Log Koc:  2.272 

 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: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.438E+009  hours   (1.016E+008 days)
    Half-Life from Model Lake : 2.659E+010  hours   (1.108E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       5.91e-006       6.52         1000       
   Water     9.93            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.403           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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