ChemSpider 2D Image | 8-Quinolinyl diphenylcarbamate | C22H16N2O2

8-Quinolinyl diphenylcarbamate

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID622265

More details:

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

8-Chinolinyl-diphenylcarbamat [German] [ACD/IUPAC Name]
8-Quinolinyl diphenylcarbamate [ACD/IUPAC Name]
Carbamic acid, N,N-diphenyl-, 8-quinolinyl ester [ACD/Index Name]
Diphénylcarbamate de 8-quinoléinyle [French] [ACD/IUPAC Name]
quinolin-8-yl diphenylcarbamate
N,N-diphenyl-8-quinolyloxycarboxamide

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

ZINC00107097 [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: 505.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.3±25.1 °C
Index of Refraction: 1.695
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1990.76
ACD/KOC (pH 5.5): 7997.65
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1991.90
ACD/KOC (pH 7.4): 8002.24
Polar Surface Area: 42 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 266.9±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 8.66E-008 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):  0.1337
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.087E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -9.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9212
   Biowin2 (Non-Linear Model)     :   0.9417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2125
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2544
 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):  1.15E-005 Pa (8.66E-008 mm Hg)
  Log Koa (Koawin est  ): 15.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.26 
       Octanol/air (Koa) model:  383 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7965 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.488 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.616E+004
      Log Koc:  4.664 

 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 = 3.559 (BCF = 3625)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+008  hours   (8.476E+006 days)
    Half-Life from Model Lake : 2.219E+009  hours   (9.247E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000377        6.98         1000       
   Water     5.3             900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  35.8            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

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