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Search term: MF = 'C_{12}H_{16}N_{4}O_{2}'
ChemSpider 2D Image | Butyl 5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate | C12H16N4O2

Butyl 5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

  • Molecular FormulaC12H16N4O2
  • Average mass248.281 Da
  • Monoisotopic mass248.127319 Da
  • ChemSpider ID513474

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-2-carboxylic acid, 5,7-dimethyl-, butyl ester [ACD/Index Name]
5,7-Diméthyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate de butyle [French] [ACD/IUPAC Name]
5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid butyl ester
Butyl 5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate [ACD/IUPAC Name]
Butyl-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-carboxylat [German] [ACD/IUPAC Name]
[1,2,4]-Triazolo[2,3-a]pyrimidine-2-carboxylic acid, 5,7-dimethyl-, butyl ester
300361-61-9 [RN]
butyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
butyl 5,7-dimethyl-8-hydro-1,2,4-triazolo[1,5-a]pyrimidine-2-carboxylate

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

BAS 00112488 [DBID]
BIM-0018335.P001 [DBID]
CBMicro_018246 [DBID]
ZINC02297573 [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: 1.610
Molar Refractivity: 67.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.24
ACD/KOC (pH 5.5): 267.10
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.24
ACD/KOC (pH 7.4): 267.10
Polar Surface Area: 69 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 44.6±7.0 dyne/cm
Molar Volume: 194.9±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-006  (Modified Grain method)
    Subcooled liquid VP: 5.88E-005 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):  253.8
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17895 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.106E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -8.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0213
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9393  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8505  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5570
   Biowin6 (MITI Non-Linear Model):   0.4617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1504
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00784 Pa (5.88E-005 mm Hg)
  Log Koa (Koawin est  ): 10.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000383 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0297 
       Octanol/air (Koa) model:  0.589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7043 E-12 cm3/molecule-sec
      Half-Life =     1.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0217 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  850
      Log Koc:  2.929 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.084 (BCF = 12.14)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+007  hours   (5.499E+005 days)
    Half-Life from Model Lake :  1.44E+008  hours   (5.999E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       0.00131         45           1000       
   Water     19.8            360          1000       
   Soil      80.1            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 740 hr

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