ChemSpider 2D Image | Bemitradine | C15H17N5O

Bemitradine

  • Molecular FormulaC15H17N5O
  • Average mass283.328 Da
  • Monoisotopic mass283.143311 Da
  • ChemSpider ID50374

More details:

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

Bemitradine [USAN]
[1,2,4]Triazolo[1,5-c]pyrimidin-5-amine, 8-(2-ethoxyethyl)-7-phenyl- [ACD/Index Name]
5-Amino-8-(2-ethoxyethyl)-7-phenyl-s-triazolo[1,5-c]pyrimidine
8-(2-Ethoxyethyl)-7-phenyl[1,2,4]triazolo[1,5-c]pyrimidin-5-amin [German] [ACD/IUPAC Name]
8-(2-Ethoxyethyl)-7-phenyl[1,2,4]triazolo[1,5-c]pyrimidin-5-amine [ACD/IUPAC Name]
8-(2-Ethoxyethyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
8-(2-Éthoxyéthyl)-7-phényl[1,2,4]triazolo[1,5-c]pyrimidin-5-amine [French] [ACD/IUPAC Name]
88133-11-3 [RN]
LT9004D9N0
(1,2,4)Triazolo(1,5-c)pyrimidin-5-amine, 8-(2-ethoxyethyl)-7-phenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5870 [DBID]
CCRIS 4512 [DBID]
D03074 [DBID]
SC 33643 [DBID]
SC-33643 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.666
    Molar Refractivity: 80.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.48
    ACD/KOC (pH 5.5): 132.56
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.48
    ACD/KOC (pH 7.4): 132.65
    Polar Surface Area: 78 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 215.9±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-009  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  141.8
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1312.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -9.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2143
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1941
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2028
 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):  4.48E-005 Pa (3.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.067 
       Octanol/air (Koa) model:  0.173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.707 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2720 E-12 cm3/molecule-sec
      Half-Life =     0.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.775 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7508
      Log Koc:  3.876 

 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 = 1.134 (BCF = 13.61)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  8.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+008  hours   (4.924E+006 days)
    Half-Life from Model Lake : 1.289E+009  hours   (5.371E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.000311        6.71         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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