ChemSpider 2D Image | 7-(4-Chlorophenyl)-5-(3,4-dimethylphenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine | C18H16ClN5

7-(4-Chlorophenyl)-5-(3,4-dimethylphenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine

  • Molecular FormulaC18H16ClN5
  • Average mass337.806 Da
  • Monoisotopic mass337.109436 Da
  • ChemSpider ID4673086

More details:

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

7-(4-Chlorophenyl)-5-(3,4-dimethylphenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Chlorophényl)-5-(3,4-diméthylphényl)-1,7-dihydrotétrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
7-(4-Chlorphenyl)-5-(3,4-dimethylphenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
Tetrazolo[1,5-a]pyrimidine, 7-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-1,7-dihydro- [ACD/Index Name]
7-(4-chlorophenyl)-5-(3,4-dimethylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
7-(4-Chloro-phenyl)-5-(3,4-dimethyl-phenyl)-4,7-dihydro-tetrazolo[1,5-a]pyrimidine

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

ZINC02871502 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 475.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.6±31.5 °C
Index of Refraction: 1.708
Molar Refractivity: 95.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1629.57
ACD/KOC (pH 5.5): 6914.70
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1642.99
ACD/KOC (pH 7.4): 6971.67
Polar Surface Area: 52 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 245.5±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  0.1743
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.590E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -10.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5136
   Biowin2 (Non-Linear Model)     :   0.0660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0963  (months      )
   Biowin4 (Primary Survey Model) :   3.0580  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5228
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0182
 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):  2.57E-006 Pa (1.93E-008 mm Hg)
  Log Koa (Koawin est  ): 16.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  2.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.9711 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 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): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.332E+005
      Log Koc:  5.523 

 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 = 3.469 (BCF = 2947)
       log Kow used: 5.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.855E+009  hours   (7.731E+007 days)
    Half-Life from Model Lake : 2.024E+010  hours   (8.433E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       0.000126        0.957        1000       
   Water     4.44            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  31.9            1.3e+004     0          
     Persistence Time: 4.11e+003 hr

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