Found 2707 results

Search term: MF = 'C_{20}H_{17}N_{5}O'
ChemSpider 2D Image | 1-[3-(4-Methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(1-naphthyl)urea | C20H17N5O

1-[3-(4-Methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(1-naphthyl)urea

  • Molecular FormulaC20H17N5O
  • Average mass343.382 Da
  • Monoisotopic mass343.143311 Da
  • ChemSpider ID1243893

More details:

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

1-[3-(4-Methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(1-naphthyl)harnstoff [German] [ACD/IUPAC Name]
1-[3-(4-Methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(1-naphthyl)urea [ACD/IUPAC Name]
1-[3-(4-Méthyl-4H-1,2,4-triazol-3-yl)phényl]-3-(1-naphtyl)urée [French] [ACD/IUPAC Name]
Urea, N-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-N'-1-naphthalenyl- [ACD/Index Name]
{[3-(4-methyl(1,2,4-triazol-3-yl))phenyl]amino}-N-naphthylcarboxamide
1-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]-3-naphthalen-1-ylurea
1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-naphthalen-1-ylurea
3-[3-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1-(naphthalen-1-yl)urea
727673-41-8 [RN]
MFCD05860643
More...

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

A3764/0159647 [DBID]
ZINC01431428 [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: 1.686
    Molar Refractivity: 101.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 222.27
    ACD/KOC (pH 5.5): 1664.80
    ACD/LogD (pH 7.4): 3.39
    ACD/BCF (pH 7.4): 222.53
    ACD/KOC (pH 7.4): 1666.72
    Polar Surface Area: 72 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 52.9±7.0 dyne/cm
    Molar Volume: 266.5±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-012  (Modified Grain method)
    Subcooled liquid VP: 7.68E-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):  4.691
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5841
   Biowin2 (Non-Linear Model)     :   0.1338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2104
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3886
 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):  1.02E-007 Pa (7.68E-010 mm Hg)
  Log Koa (Koawin est  ): 16.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.3 
       Octanol/air (Koa) model:  5.97E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.4168 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.064 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.774E+005
      Log Koc:  5.679 

 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 = 2.150 (BCF = 141.2)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.153E+011  hours   (8.969E+009 days)
    Half-Life from Model Lake : 2.348E+012  hours   (9.785E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       6.87e-005       0.936        1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement