ChemSpider 2D Image | 3-(2,4-Dimethoxyphenyl)-N-(4-isopropylphenyl)-2-(1H-tetrazol-5-yl)propanamide | C21H25N5O3

3-(2,4-Dimethoxyphenyl)-N-(4-isopropylphenyl)-2-(1H-tetrazol-5-yl)propanamide

  • Molecular FormulaC21H25N5O3
  • Average mass395.455 Da
  • Monoisotopic mass395.195740 Da
  • ChemSpider ID2573898

More details:

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

1H-tetrazole-5-acetamide, α-[(2,4-dimethoxyphenyl)methyl]-N-[4-(1-methylethyl)phenyl]-
2H-Tetrazole-5-acetamide, α-[(2,4-dimethoxyphenyl)methyl]-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
3-(2,4-Dimethoxyphenyl)-N-(4-isopropylphenyl)-2-(1H-tetrazol-5-yl)propanamide
3-(2,4-Dimethoxyphenyl)-N-(4-isopropylphenyl)-2-(2H-tetrazol-5-yl)propanamid [German] [ACD/IUPAC Name]
3-(2,4-Dimethoxyphenyl)-N-(4-isopropylphenyl)-2-(2H-tetrazol-5-yl)propanamide [ACD/IUPAC Name]
3-(2,4-Diméthoxyphényl)-N-(4-isopropylphényl)-2-(2H-tétrazol-5-yl)propanamide [French] [ACD/IUPAC Name]
[483995-07-9] [RN]
3-(2,4-Dimethoxy-phenyl)-N-(4-isopropyl-phenyl)-2-(1H-tetrazol-5-yl)-propionamide
3-(2,4-dimethoxyphenyl)-N-[4-(propan-2-yl)phenyl]-2-(1H-tetrazol-5-yl)propanamide
3-(2,4-dimethoxyphenyl)-N-[4-(propan-2-yl)phenyl]-2-(2H-1,2,3,4-tetrazol-5-yl)propanamide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.613
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 10.73
ACD/KOC (pH 5.5): 80.74
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 2.30
ACD/KOC (pH 7.4): 17.33
Polar Surface Area: 102 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 317.2±3.0 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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-013  (Modified Grain method)
    Subcooled liquid VP: 5.4E-011 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):  9.391
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.702E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -14.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1973
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9302  (months      )
   Biowin4 (Primary Survey Model) :   3.4313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0367
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6466
 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):  7.2E-009 Pa (5.4E-011 mm Hg)
  Log Koa (Koawin est  ): 17.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  417 
       Octanol/air (Koa) model:  1.39E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3660 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.582E+005
      Log Koc:  5.199 

 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 = 1.591 (BCF = 39.03)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.826E+013  hours   (1.177E+012 days)
    Half-Life from Model Lake : 3.083E+014  hours   (1.285E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       6.21e-006       1.23         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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