ChemSpider 2D Image | N-(3-Bromobenzyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine | C14H14BrN5

N-(3-Bromobenzyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

  • Molecular FormulaC14H14BrN5
  • Average mass332.198 Da
  • Monoisotopic mass331.043243 Da
  • ChemSpider ID580122

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-2-amine, N-[(3-bromophenyl)methyl]-5,7-dimethyl- [ACD/Index Name]
N-(3-Brombenzyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amin [German] [ACD/IUPAC Name]
N-(3-Bromobenzyl)-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine [ACD/IUPAC Name]
N-(3-Bromobenzyl)-5,7-diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-2-amine [French] [ACD/IUPAC Name]
(3-Bromo-benzyl)-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-amine
896852-32-7 [RN]
N-[(3-bromophenyl)methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

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

MLS000084177 [DBID]
SMR000048013 [DBID]
ZINC02237883 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.705
    Molar Refractivity: 82.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.86
    ACD/LogD (pH 5.5): 3.78
    ACD/BCF (pH 5.5): 438.92
    ACD/KOC (pH 5.5): 2699.46
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 445.09
    ACD/KOC (pH 7.4): 2737.41
    Polar Surface Area: 55 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 212.9±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  2.28
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2287.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.860E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -11.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3546
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0444  (months      )
   Biowin4 (Primary Survey Model) :   2.9695  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1988
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6698
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 15.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1675 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.429E+004
      Log Koc:  4.646 

 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 = 2.493 (BCF = 311)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.199E+009  hours   (3.833E+008 days)
    Half-Life from Model Lake : 1.004E+011  hours   (4.182E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       8.83e-007       8.24         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.58            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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