ChemSpider 2D Image | (4-Bromo-2-methylphenyl)hydrazine | C7H9BrN2

(4-Bromo-2-methylphenyl)hydrazine

  • Molecular FormulaC7H9BrN2
  • Average mass201.064 Da
  • Monoisotopic mass199.994904 Da
  • ChemSpider ID2952916

More details:

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

(4-Brom-2-methylphenyl)hydrazin [German] [ACD/IUPAC Name]
(4-Bromo-2-methylphenyl)hydrazine [ACD/IUPAC Name]
(4-Bromo-2-méthylphényl)hydrazine [French] [ACD/IUPAC Name]
56056-25-8 [RN]
Hydrazine, (4-bromo-2-methylphenyl)- [ACD/Index Name]
(4-Bromo-2-methyl-phenyl)-hydrazine
1-(4-BROMO-2-METHYLPHENYL)HYDRAZINE
4-bromo-2-methylphenylhydrazine
MFCD02656656 [MDL number]
MFCD04966813 [MDL number]

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

ZINC02533962 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 271.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 118.0±25.4 °C
    Index of Refraction: 1.657
    Molar Refractivity: 47.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 10.84
    ACD/KOC (pH 5.5): 175.41
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.74
    ACD/KOC (pH 7.4): 238.51
    Polar Surface Area: 38 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 128.5±3.0 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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00426  (Modified Grain method)
    Subcooled liquid VP: 0.0107 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):  536.9
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8975e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.099E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -6.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5962
   Biowin2 (Non-Linear Model)     :   0.2794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0261
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  1.43 Pa (0.0107 mm Hg)
  Log Koa (Koawin est  ): 9.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  0.000291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.59E-005 
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  0.0228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1239 E-12 cm3/molecule-sec
      Half-Life =     0.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.7
      Log Koc:  2.365 

 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 = 1.018 (BCF = 10.43)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.372E+005  hours   (9884 days)
    Half-Life from Model Lake : 2.588E+006  hours   (1.078E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0299          17           1000       
   Water     19.6            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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