ChemSpider 2D Image | MFCD01913835 | C17H11BrCl2N4O

MFCD01913835

  • Molecular FormulaC17H11BrCl2N4O
  • Average mass438.105 Da
  • Monoisotopic mass435.949310 Da
  • ChemSpider ID4502572
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrazole-5-carboxylic acid, 3-(4-bromophenyl)-, 2-[(1E)-(2,6-dichlorophenyl)methylene]hydrazide [ACD/Index Name]
3-(4-Bromophenyl)-N'-[(E)-(2,6-dichlorophenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Bromophényl)-N'-[(E)-(2,6-dichlorophényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(4-bromophenyl)-N'-[(E)-(2,6-dichlorophenyl)methylidene]-1H-pyrazole-5-carbohydrazide
3-(4-Bromphenyl)-N'-[(E)-(2,6-dichlorphenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
MFCD01913835
1305338-27-5 [RN]
3-(4-bromophenyl)-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
5-(4-BR-PH)-2H-PYRAZOLE-3-CARBOXYLIC ACID (2,6-DICHLORO-BENZYLIDENE)-HYDRAZIDE
c17h11brcl2n4o

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

BIM-0048300.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 103.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3671.39
ACD/KOC (pH 5.5): 12366.19
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2200.31
ACD/KOC (pH 7.4): 7411.22
Polar Surface Area: 70 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 268.0±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-014  (Modified Grain method)
    Subcooled liquid VP: 3.77E-011 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):  0.1438
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.584E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -12.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0638
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6818  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7315  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3561
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6988
 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):  5.03E-009 Pa (3.77E-011 mm Hg)
  Log Koa (Koawin est  ): 17.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  597 
       Octanol/air (Koa) model:  6.73E+004 
   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 =  28.9944 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.427 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    :  7.264E+004
      Log Koc:  4.861 

 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 = 2.988 (BCF = 973.1)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.228E+011  hours   (9.284E+009 days)
    Half-Life from Model Lake : 2.431E+012  hours   (1.013E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.000356        8.85         1000       
   Water     3.23            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.77            3.89e+004    0          
     Persistence Time: 8.98e+003 hr




                    

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