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Search term: MF = 'C_{18}H_{19}N_{5}O_{3}'
ChemSpider 2D Image | N-(3-Methoxyphenyl)-3-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamide | C18H19N5O3

N-(3-Methoxyphenyl)-3-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamide

  • Molecular FormulaC18H19N5O3
  • Average mass353.375 Da
  • Monoisotopic mass353.148804 Da
  • ChemSpider ID2422241

More details:

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

1H-tetrazole-5-acetamide, N-(3-methoxyphenyl)-α-[(4-methoxyphenyl)methyl]-
2H-Tetrazole-5-acetamide, N-(3-methoxyphenyl)-α-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
N-(3-Methoxyphenyl)-3-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamid [German] [ACD/IUPAC Name]
N-(3-Methoxyphenyl)-3-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamide [ACD/IUPAC Name]
N-(3-Méthoxyphényl)-3-(4-méthoxyphényl)-2-(2H-tétrazol-5-yl)propanamide [French] [ACD/IUPAC Name]
[483993-15-3] [RN]
3-(4-Methoxy-phenyl)-N-(3-methoxy-phenyl)-2-(1H-tetrazol-5-yl)-propionamide
483993-15-3 [RN]
BS-6367
MFCD28042531
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 03271964 [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: 1.640
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.39
ACD/KOC (pH 5.5): 18.94
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.88
Polar Surface Area: 102 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 267.2±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.86E-010 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):  297.6
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.656E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -15.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1626
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0981  (months      )
   Biowin4 (Primary Survey Model) :   3.5605  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1790
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5015
 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):  3.81E-008 Pa (2.86E-010 mm Hg)
  Log Koa (Koawin est  ): 16.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.7 
       Octanol/air (Koa) model:  9.38E+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 = 170.4642 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 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    :  3.137E+004
      Log Koc:  4.497 

 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 = 0.470 (BCF = 2.953)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.192E+013  hours   (2.163E+012 days)
    Half-Life from Model Lake : 5.664E+014  hours   (2.36E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1e-006          1.51         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

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