ChemSpider 2D Image | 3-(1,3,4-Oxadiazol-2-yl)phenyl diphenylcarbamate | C21H15N3O3

3-(1,3,4-Oxadiazol-2-yl)phenyl diphenylcarbamate

  • Molecular FormulaC21H15N3O3
  • Average mass357.362 Da
  • Monoisotopic mass357.111328 Da
  • ChemSpider ID2260050

More details:

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

3-(1,3,4-Oxadiazol-2-yl)phenyl diphenylcarbamate [ACD/IUPAC Name]
3-(1,3,4-Oxadiazol-2-yl)phenyl-diphenylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N-diphenyl-, 3-(1,3,4-oxadiazol-2-yl)phenyl ester [ACD/Index Name]
Diphénylcarbamate de 3-(1,3,4-oxadiazol-2-yl)phényle [French] [ACD/IUPAC Name]
[3-(1,3,4-oxadiazol-2-yl)phenyl] N,N-diphenylcarbamate
838886-82-1 [RN]
AC1MGM2C
AGN-PC-0KNGKI
AKOS002245240
MCULE-6158245426
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AP-124/43383557 [DBID]
ZINC04853144 [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: 521.5±56.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.5±3.0 kJ/mol
    Flash Point: 269.2±31.8 °C
    Index of Refraction: 1.648
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 490.77
    ACD/KOC (pH 5.5): 2935.84
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 490.77
    ACD/KOC (pH 7.4): 2935.84
    Polar Surface Area: 68 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 274.0±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.08E-011  (Modified Grain method)
    Subcooled liquid VP: 8.96E-009 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):  1.811
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.838E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -10.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9131
   Biowin2 (Non-Linear Model)     :   0.9270
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2712
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1590
 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):  1.19E-006 Pa (8.96E-009 mm Hg)
  Log Koa (Koawin est  ): 14.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  43.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2755 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9040
      Log Koc:  3.956 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.528E-020  L/mol-sec
  Kb Half-Life at pH 8: 2.305E+017  years  
  Kb Half-Life at pH 7: 2.305E+018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.446 (BCF = 279.4)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.511E+008  hours   (2.713E+007 days)
    Half-Life from Model Lake : 7.103E+009  hours   (2.959E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.00176         7.28         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.16            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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