ChemSpider 2D Image | 5-[(E)-(4-Bromobenzylidene)amino]-2,4-pyrimidinediamine | C11H10BrN5

5-[(E)-(4-Bromobenzylidene)amino]-2,4-pyrimidinediamine

  • Molecular FormulaC11H10BrN5
  • Average mass292.135 Da
  • Monoisotopic mass291.011963 Da
  • ChemSpider ID509172

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4,5-Pyrimidinetriamine, N5-[(1E)-(4-bromophenyl)methylene]- [ACD/Index Name]
5-[(E)-(4-Brombenzyliden)amino]-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
5-[(E)-(4-Bromobenzylidene)amino]-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-[(E)-(4-Bromobenzylidène)amino]-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
N(5)-[[4-Bromophenyl]methylene]-2,4,5-pyrimidinetriamine

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

Density: 1.7±0.1 g/cm3
Boiling Point: 567.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.3±32.9 °C
Index of Refraction: 1.725
Molar Refractivity: 68.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.53
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 8.39
ACD/KOC (pH 7.4): 140.77
Polar Surface Area: 90 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 62.7±7.0 dyne/cm
Molar Volume: 173.0±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-008  (Modified Grain method)
    Subcooled liquid VP: 1.95E-006 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):  1693
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.01 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -9.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0306
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1477  (months      )
   Biowin4 (Primary Survey Model) :   3.0560  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2742
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1636
 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):  0.00026 Pa (1.95E-006 mm Hg)
  Log Koa (Koawin est  ): 10.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0115 
       Octanol/air (Koa) model:  0.00733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.294 
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  0.37 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8057 E-12 cm3/molecule-sec
      Half-Life =     2.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1636
      Log Koc:  3.214 

 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 = 0.117 (BCF = 1.31)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+008  hours   (4.431E+006 days)
    Half-Life from Model Lake :  1.16E+009  hours   (4.834E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000153        67.5         1000       
   Water     42.5            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  0.0921          1.3e+004     0          
     Persistence Time: 1.3e+003 hr

Click to predict properties on the Chemicalize site


Advertisement