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Search term: MF = 'C_{21}H_{17}NO'
ChemSpider 2D Image | MFCD00019054 | C21H17NO

MFCD00019054

  • Molecular FormulaC21H17NO
  • Average mass299.366 Da
  • Monoisotopic mass299.131012 Da
  • ChemSpider ID233676

More details:

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

74925-70-5 [RN]
Benzamide, N-9H-fluoren-2-yl-4-methyl- [ACD/Index Name]
MFCD00019054
N-(2-FLUORENYL)-PARA-TOLUAMIDE
N-(9H-Fluoren-2-yl)-4-methylbenzamid [German] [ACD/IUPAC Name]
N-(9H-Fluoren-2-yl)-4-methylbenzamide [ACD/IUPAC Name]
N-(9H-Fluorén-2-yl)-4-méthylbenzamide [French] [ACD/IUPAC Name]
N-(9H-Fluoren-2-yl)-4-methyl-benzamide

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

BAS 00737152 [DBID]
NSC102528 [DBID]
ZINC01674764 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 425.6±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 261.0±10.6 °C
Index of Refraction: 1.691
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2430.88
ACD/KOC (pH 5.5): 9228.38
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2430.88
ACD/KOC (pH 7.4): 9228.37
Polar Surface Area: 29 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 243.5±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-010  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  0.572
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.682E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -8.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9245
   Biowin2 (Non-Linear Model)     :   0.9311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3337  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0182
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2094
 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):  8.93E-006 Pa (6.7E-008 mm Hg)
  Log Koa (Koawin est  ): 13.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  3.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.2691 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.095E+005
      Log Koc:  5.039 

 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 = 3.209 (BCF = 1618)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.249E+006  hours   (2.187E+005 days)
    Half-Life from Model Lake : 5.726E+007  hours   (2.386E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.0116          0.822        1000       
   Water     9.18            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  25              8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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