ChemSpider 2D Image | N~2~-(2-Methoxy-5-methylphenyl)-N~2~-{[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]acetyl}-N-(2-methyl-2-propanyl)norvalinamide | C25H34N6O4

N2-(2-Methoxy-5-methylphenyl)-N2-{[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]acetyl}-N-(2-methyl-2-propanyl)norvalinamide

  • Molecular FormulaC25H34N6O4
  • Average mass482.575 Da
  • Monoisotopic mass482.264160 Da
  • ChemSpider ID2429955

More details:

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

2H-Tetrazole-2-acetamide, N-[1-[[(1,1-dimethylethyl)amino]carbonyl]butyl]-N-(2-methoxy-5-methylphenyl)-5-(5-methyl-2-furanyl)- [ACD/Index Name]
N2-(2-Methoxy-5-methylphenyl)-N2-{[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]acetyl}-N-(2-methyl-2-propanyl)norvalinamid [German] [ACD/IUPAC Name]
N2-(2-Methoxy-5-methylphenyl)-N2-{[5-(5-methyl-2-furyl)-2H-tetrazol-2-yl]acetyl}-N-(2-methyl-2-propanyl)norvalinamide [ACD/IUPAC Name]
N2-(2-Méthoxy-5-méthylphényl)-N2-{2-[5-(5-méthyl-2-furyl)-2H-tétrazol-2-yl]acétyl}-N-(2-méthyl-2-propanyl)norvalinamide [French] [ACD/IUPAC Name]

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

ASN 03852118 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.591
Molar Refractivity: 134.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.87
ACD/KOC (pH 5.5): 1018.79
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.88
ACD/KOC (pH 7.4): 1018.84
Polar Surface Area: 115 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 396.3±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-015  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  0.4138
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.808E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -12.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9954
   Biowin2 (Non-Linear Model)     :   0.9615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6044  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0162
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1623
 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):  2.08E-010 Pa (1.56E-012 mm Hg)
  Log Koa (Koawin est  ): 16.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+004 
       Octanol/air (Koa) model:  7E+003 
   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 = 135.3997 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.948 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.303E+006
      Log Koc:  6.115 

 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 = 2.320 (BCF = 209)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.801E+011  hours   (7.506E+009 days)
    Half-Life from Model Lake : 1.965E+012  hours   (8.188E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.00798         1.9          1000       
   Water     5.15            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  1.78            3.89e+004    0          
     Persistence Time: 6.06e+003 hr

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