ChemSpider 2D Image | N,N-Diethyl-7-(4-isopropylphenyl)-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide | C19H26N6O

N,N-Diethyl-7-(4-isopropylphenyl)-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

  • Molecular FormulaC19H26N6O
  • Average mass354.449 Da
  • Monoisotopic mass354.216797 Da
  • ChemSpider ID4466100

More details:

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

N,N-Diethyl-7-(4-isopropylphenyl)-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
N,N-Diethyl-7-(4-isopropylphenyl)-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide [ACD/IUPAC Name]
N,N-Diéthyl-7-(4-isopropylphényl)-5-méthyl-1,7-dihydrotétrazolo[1,5-a]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
N,N-Diethyl-7-(4-isopropylphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
Tetrazolo[1,5-a]pyrimidine-6-carboxamide, N,N-diethyl-1,7-dihydro-5-methyl-7-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
tetrazolo[1,5-a]pyrimidine-6-carboxamide, N,N-diethyl-4,7-dihydro-5-methyl-7-[4-(1-methylethyl)phenyl]-
N,N-diethyl{5-methyl-7-[4-(methylethyl)phenyl](4,7,8-trihydro-1,2,3,4-tetraazolo[1,5-a]pyrimidin-6-yl)}carboxamide
N,N-diethyl-5-methyl-7-[4-(propan-2-yl)phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

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

A4090/0174388 [DBID]
BAS 11837936 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.0±31.5 °C
Index of Refraction: 1.635
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 144.71
ACD/KOC (pH 5.5): 1224.18
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 144.99
ACD/KOC (pH 7.4): 1226.55
Polar Surface Area: 73 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 286.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-011  (Modified Grain method)
    Subcooled liquid VP: 4.17E-009 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):  4.572
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2592.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.846E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -14.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8436
   Biowin2 (Non-Linear Model)     :   0.7762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2868  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4732  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4745
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5077
 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):  5.56E-007 Pa (4.17E-009 mm Hg)
  Log Koa (Koawin est  ): 18.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4 
       Octanol/air (Koa) model:  7.38E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.1127 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.099E+004
      Log Koc:  4.613 

 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 = 2.100 (BCF = 125.8)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.105E+013  hours   (1.294E+012 days)
    Half-Life from Model Lake : 3.387E+014  hours   (1.411E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       8.38e-008       0.978        1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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