Found 1 result

Search term: VTTJSKIAMXNAIU (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 5-Bromo-4-hydrazino-2,6-diphenylpyrimidine | C16H13BrN4

5-Bromo-4-hydrazino-2,6-diphenylpyrimidine

  • Molecular FormulaC16H13BrN4
  • Average mass341.205 Da
  • Monoisotopic mass340.032349 Da
  • ChemSpider ID714225

More details:






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

5-Brom-4-hydrazino-2,6-diphenylpyrimidin [German] [ACD/IUPAC Name]
5-Bromo-4-hydrazino-2,6-diphenylpyrimidine [ACD/IUPAC Name]
5-Bromo-4-hydrazino-2,6-diphénylpyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 5-bromo-4-hydrazinyl-2,6-diphenyl- [ACD/Index Name]
(5-bromo-2,6-diphenylpyrimidin-4-yl)hydrazine
887571-65-5 [RN]
AC1LG9DX
AGN-PC-0JWI4B
CHEMBL1869928
CTK7F1767
More...

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

AC-907/25005320 [DBID]
ZINC00331494 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 399.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.5±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: 3.59
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 170.96
ACD/KOC (pH 5.5): 1369.34
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 175.68
ACD/KOC (pH 7.4): 1407.12
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) =  3.16

 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):  14.02
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6078.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.515E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -12.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7309
   Biowin2 (Non-Linear Model)     :   0.5209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2117  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4270
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 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  ): 15.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  859 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.887 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3441 E-12 cm3/molecule-sec
      Half-Life =     1.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.736 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    :  2.259E+004
      Log Koc:  4.354 

 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 = 1.733 (BCF = 54.04)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+011  hours   (4.462E+009 days)
    Half-Life from Model Lake : 1.168E+012  hours   (4.867E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       9.45e-007       27.5         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement