ChemSpider 2D Image | 9H-Xanthene-9-carbohydrazide | C14H12N2O2

9H-Xanthene-9-carbohydrazide

  • Molecular FormulaC14H12N2O2
  • Average mass240.257 Da
  • Monoisotopic mass240.089874 Da
  • ChemSpider ID609720

More details:






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

1604-08-6 [RN]
9H-Xanthen-9-carbohydrazid [German] [ACD/IUPAC Name]
9H-Xanthene-9-carbohydrazide [ACD/IUPAC Name]
9H-Xanthène-9-carbohydrazide [French] [ACD/IUPAC Name]
9H-Xanthene-9-carboxylic acid, hydrazide [ACD/Index Name]
9-XANTHENECARBOXYLIC HYDRAZIDE
[1604-08-6]
5484-20-8 [RN]
55314-57-3 [RN]
9H-Xanthene-9-carboxylic acid hydrazide
More...

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

BAS 01889140 [DBID]
BIM-0022150.P001 [DBID]
CBMicro_022371 [DBID]
Maybridge1_006472 [DBID]
MFCD00100677 [DBID]
ZINC00078682 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 451.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.1±3.0 kJ/mol
Flash Point: 226.9±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.37
ACD/KOC (pH 5.5): 351.94
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.43
ACD/KOC (pH 7.4): 352.83
Polar Surface Area: 64 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 184.4±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.06E-006 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):  32.84
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6787.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.301E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -11.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8197
   Biowin2 (Non-Linear Model)     :   0.9185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1244
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1693
 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):  0.000141 Pa (1.06E-006 mm Hg)
  Log Koa (Koawin est  ): 14.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  25.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.434 
       Mackay model           :  0.629 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7971 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.828 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.134E+004
      Log Koc:  4.496 

 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 = 0.924 (BCF = 8.395)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.005E+010  hours   (1.252E+009 days)
    Half-Life from Model Lake : 3.278E+011  hours   (1.366E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       5.67e-007       13.7         1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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