ChemSpider 2D Image | 3-(2,5-Dimethoxyphenyl)-N-(1-naphthyl)-2-(1H-tetrazol-5-yl)propanamide | C22H21N5O3

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

  • Molecular FormulaC22H21N5O3
  • Average mass403.434 Da
  • Monoisotopic mass403.164429 Da
  • ChemSpider ID2422317

More details:

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

1H-tetrazole-5-acetamide, α-[(2,5-dimethoxyphenyl)methyl]-N-1-naphthalenyl-
2H-Tetrazole-5-acetamide, α-[(2,5-dimethoxyphenyl)methyl]-N-1-naphthalenyl- [ACD/Index Name]
3-(2,5-Dimethoxyphenyl)-N-(1-naphthyl)-2-(1H-tetrazol-5-yl)propanamide
3-(2,5-Dimethoxyphenyl)-N-(1-naphthyl)-2-(2H-tetrazol-5-yl)propanamid [German] [ACD/IUPAC Name]
3-(2,5-Dimethoxyphenyl)-N-(1-naphthyl)-2-(2H-tetrazol-5-yl)propanamide [ACD/IUPAC Name]
3-(2,5-Diméthoxyphényl)-N-(1-naphtyl)-2-(2H-tétrazol-5-yl)propanamide [French] [ACD/IUPAC Name]
[483995-61-5] [RN]
3-(2,5-dimethoxyphenyl)-N-(naphthalen-1-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)propanamide
3-(2,5-dimethoxyphenyl)-N-(naphthalen-1-yl)-2-(1H-tetrazol-5-yl)propanamide
3-(2,5-dimethoxyphenyl)-N-(naphthalen-1-yl)-2-(2H-1,2,3,4-tetrazol-5-yl)propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 03272235 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 11.23
ACD/KOC (pH 5.5): 86.73
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 2.12
ACD/KOC (pH 7.4): 16.38
Polar Surface Area: 102 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 301.3±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-015  (Modified Grain method)
    Subcooled liquid VP: 3.98E-012 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):  14.53
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.097E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -16.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1388
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9875  (months      )
   Biowin4 (Primary Survey Model) :   3.4883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0465
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6924
 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):  5.31E-010 Pa (3.98E-012 mm Hg)
  Log Koa (Koawin est  ): 18.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.65E+003 
       Octanol/air (Koa) model:  1.45E+006 
   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 = 191.0976 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 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    :  2.173E+006
      Log Koc:  6.337 

 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 = 1.376 (BCF = 23.76)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.681E+014  hours   (2.367E+013 days)
    Half-Life from Model Lake : 6.198E+015  hours   (2.582E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       5.07e-006       1.34         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

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