ChemSpider 2D Image | MFCD00028854 | C24H16N2O2

MFCD00028854

  • Molecular FormulaC24H16N2O2
  • Average mass364.396 Da
  • Monoisotopic mass364.121185 Da
  • ChemSpider ID1407369

More details:

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

[(9H-Fluoren-9-ylidenamino)oxy](1-naphthylamino)methanon [German] [ACD/IUPAC Name]
[(9H-Fluoren-9-ylideneamino)oxy](1-naphthylamino)methanone [ACD/IUPAC Name]
[(9H-Fluorén-9-ylidèneamino)oxy](1-naphtylamino)méthanone [French] [ACD/IUPAC Name]
9-FLUORENYLIDENEAMINO N-(1-NAPHTHYL)CARBAMATE
9H-Fluoren-9-one, O-[(1-naphthalenylamino)carbonyl]oxime [ACD/Index Name]
MFCD00028854
(9H-FLUOREN-9-YLIDENE)AMINO N-(NAPHTHALEN-1-YL)CARBAMATE
(fluoren-9-ylideneamino) N-naphthalen-1-ylcarbamate
5540-79-4 [RN]
9H-fluoren-9-one O-[(1-naphthylamino)carbonyl]oxime
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02143253 [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: 1.675
Molar Refractivity: 108.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.47
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15342.91
ACD/KOC (pH 5.5): 34503.24
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 15342.80
ACD/KOC (pH 7.4): 34502.98
Polar Surface Area: 51 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 289.4±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.55E-011  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  0.002359
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.216E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -9.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5741
   Biowin2 (Non-Linear Model)     :   0.1029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2487
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5954
 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):  6.77E-007 Pa (5.08E-009 mm Hg)
  Log Koa (Koawin est  ): 15.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43 
       Octanol/air (Koa) model:  973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1274 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.112E+006
      Log Koc:  6.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.292E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.334  days   
  Kb Half-Life at pH 7:       2.364  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.008 (BCF = 1.02e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.404E+008  hours   (5.85E+006 days)
    Half-Life from Model Lake : 1.532E+009  hours   (6.382E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.00588         1.23         1000       
   Water     3.13            900          1000       
   Soil      43.7            1.8e+003     1000       
   Sediment  53.2            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

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