ChemSpider 2D Image | 5-Methyl-7-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine | C11H11N5

5-Methyl-7-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine

  • Molecular FormulaC11H11N5
  • Average mass213.238 Da
  • Monoisotopic mass213.101440 Da
  • ChemSpider ID4735099

More details:






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

5-Methyl-7-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5-Methyl-7-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5-Méthyl-7-phényl-1,7-dihydrotétrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Tetrazolo[1,5-a]pyrimidine, 1,7-dihydro-5-methyl-7-phenyl- [ACD/Index Name]
361364-74-1 [RN]
5-methyl-7-phenyl-3,7-dihydrotetrazolo[1,5-a]pyrimidine
5-Methyl-7-phenyl-3,7-dihydro-tetrazolo[1,5-a]pyrimidine
5-methyl-7-phenyl-4,7,8-trihydro-1,2,3,4-tetraazolo[1,5-a]pyrimidine
5-methyl-7-phenyl-4H,7H-[1,2,3,4]tetrazolo[1,5-a]pyrimidine
AC1NYQ9G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv1_012253 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 313.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.5±30.7 °C
Index of Refraction: 1.738
Molar Refractivity: 61.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.95
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.29
ACD/KOC (pH 5.5): 219.43
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.79
ACD/KOC (pH 7.4): 227.69
Polar Surface Area: 52 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 152.9±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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-007  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  296.9
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.914E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -9.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7741
   Biowin2 (Non-Linear Model)     :   0.8557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2573
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4571
 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):  0.00177 Pa (1.33E-005 mm Hg)
  Log Koa (Koawin est  ): 11.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00169 
       Octanol/air (Koa) model:  0.0769 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0576 
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.9439 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3295
      Log Koc:  3.518 

 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 = 1.193 (BCF = 15.61)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.8E+007  hours   (1.583E+006 days)
    Half-Life from Model Lake : 4.145E+008  hours   (1.727E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       0.000202        1.24         1000       
   Water     16.5            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.126           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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