ChemSpider 2D Image | 4-[(E)-(9H-Fluoren-9-ylidenehydrazono)methyl]benzoic acid | C21H14N2O2

4-[(E)-(9H-Fluoren-9-ylidenehydrazono)methyl]benzoic acid

  • Molecular FormulaC21H14N2O2
  • Average mass326.348 Da
  • Monoisotopic mass326.105530 Da
  • ChemSpider ID4508968

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
4-[(E)-(9H-Fluoren-9-ylidenehydrazono)methyl]benzoic acid [ACD/IUPAC Name]
4-[(E)-(9H-Fluoren-9-ylidenhydrazono)methyl]benzoesäure [German] [ACD/IUPAC Name]
Acide 4-[(E)-(9H-fluorén-9-ylidènehydrazono)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(E)-[2-(9H-fluoren-9-ylidene)hydrazinylidene]methyl]- [ACD/Index Name]
(E)-4-(((9H-fluoren-9-ylidene)hydrazono)methyl)benzoic acid
1816993-16-4 [RN]
4-[(1E)-[2-(9H-FLUOREN-9-YLIDENE)HYDRAZIN-1-YLIDENE]METHYL]BENZOIC ACID
4-[(1E)-[2-(FLUOREN-9-YLIDENE)HYDRAZIN-1-YLIDENE]METHYL]BENZOIC ACID
4-[(1E)-{2-[(9Z)-9H-fluoren-9-ylidene]hydrazin-1-ylidene}methyl]benzoic acid

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

NSC120688 [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: 585.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 307.7±30.7 °C
Index of Refraction: 1.667
Molar Refractivity: 96.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 132.79
ACD/KOC (pH 5.5): 321.02
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 13.33
ACD/KOC (pH 7.4): 32.22
Polar Surface Area: 62 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 260.5±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  0.001183
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0009321 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.191E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -9.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7690
   Biowin2 (Non-Linear Model)     :   0.6893
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2071
   Biowin6 (MITI Non-Linear Model):   0.0603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0104
 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):  2.13E-006 Pa (1.6E-008 mm Hg)
  Log Koa (Koawin est  ): 15.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41 
       Octanol/air (Koa) model:  1.48E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3002 E-12 cm3/molecule-sec
      Half-Life =     0.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.393E+005
      Log Koc:  5.379 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.852E+007  hours   (2.022E+006 days)
    Half-Life from Model Lake : 5.293E+008  hours   (2.205E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.00586         20.9         1000       
   Water     1.96            900          1000       
   Soil      41.7            1.8e+003     1000       
   Sediment  56.3            8.1e+003     0          
     Persistence Time: 3.89e+003 hr

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