ChemSpider 2D Image | 7-(2-Methoxyphenyl)-5-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine | C17H15N5O

7-(2-Methoxyphenyl)-5-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine

  • Molecular FormulaC17H15N5O
  • Average mass305.334 Da
  • Monoisotopic mass305.127655 Da
  • ChemSpider ID4470283

More details:

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

7-(2-Methoxyphenyl)-5-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-(2-Methoxyphenyl)-5-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(2-Méthoxyphényl)-5-phényl-1,7-dihydrotétrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Tetrazolo[1,5-a]pyrimidine, 1,7-dihydro-7-(2-methoxyphenyl)-5-phenyl- [ACD/Index Name]
433690-25-6 [RN]
7-(2-methoxyphenyl)-5-phenyl-3,7-dihydrotetrazolo[1,5-a]pyrimidine
7-(2-Methoxy-phenyl)-5-phenyl-4,7-dihydro-tetrazolo[1,5-a]pyrimidine

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

BAS 04238260 [DBID]
MLS000112062 [DBID]
SMR000107979 [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: 446.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.5±3.0 kJ/mol
    Flash Point: 223.9±31.5 °C
    Index of Refraction: 1.702
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 109.37
    ACD/KOC (pH 5.5): 1000.67
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 110.05
    ACD/KOC (pH 7.4): 1006.84
    Polar Surface Area: 62 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 227.5±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.57E-010  (Modified Grain method)
    Subcooled liquid VP: 5.56E-008 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):  7.077
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.730E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -11.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8622
   Biowin2 (Non-Linear Model)     :   0.9382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3032
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2534
 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):  7.41E-006 Pa (5.56E-008 mm Hg)
  Log Koa (Koawin est  ): 15.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.405 
       Octanol/air (Koa) model:  910 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.7221 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.584E+004
      Log Koc:  4.747 

 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 = 2.193 (BCF = 155.8)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.692E+010  hours   (1.122E+009 days)
    Half-Life from Model Lake : 2.937E+011  hours   (1.224E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       6.33e-006       0.888        1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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