ChemSpider 2D Image | 4-(4-Bromophenyl)-2-hydrazino-6-phenylpyrimidine | C16H13BrN4

4-(4-Bromophenyl)-2-hydrazino-6-phenylpyrimidine

  • Molecular FormulaC16H13BrN4
  • Average mass341.205 Da
  • Monoisotopic mass340.032349 Da
  • ChemSpider ID682227

More details:






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

4-(4-Bromophenyl)-2-hydrazino-6-phenylpyrimidine [ACD/IUPAC Name]
4-(4-Bromophényl)-2-hydrazino-6-phénylpyrimidine [French] [ACD/IUPAC Name]
4-(4-Bromphenyl)-2-hydrazino-6-phenylpyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 4-(4-bromophenyl)-2-hydrazinyl-6-phenyl- [ACD/Index Name]
[4-(4-bromophenyl)-6-phenyl-pyrimidin-2-yl]hydrazine
4-(4-BROMOPHENYL)-2-HYDRAZINYL-6-PHENYLPYRIMIDINE

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

ZINC00273399 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 548.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.7±27.9 °C
Index of Refraction: 1.692
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 208.49
ACD/KOC (pH 5.5): 1588.49
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.52
ACD/KOC (pH 7.4): 1596.38
Polar Surface Area: 64 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 229.3±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  2.602
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  208.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.433E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -8.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.853
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6029
   Biowin2 (Non-Linear Model)     :   0.1525
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4270
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1000
 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):  1.39E-005 Pa (1.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.853
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5471 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.916 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168E+004
      Log Koc:  4.336 

 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 = 2.392 (BCF = 246.8)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.013E+007  hours   (1.255E+006 days)
    Half-Life from Model Lake : 3.286E+008  hours   (1.369E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.00317         16.5         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.71            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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