ChemSpider 2D Image | MFCD00219307 | C14H10N2O2

MFCD00219307

  • Molecular FormulaC14H10N2O2
  • Average mass238.241 Da
  • Monoisotopic mass238.074234 Da
  • ChemSpider ID531133

More details:

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

(3e)-3-[(4-Hydroxyphenyl)Imino]-1h-Indol-2(3h)-One
(3Z)-3-[(4-hydroxyphenyl)imino]-1,3-dihydro-2H-indol-2-one
2H-indol-2-one, 1,3-dihydro-3-[(4-hydroxyphenyl)imino]-, (3Z)-
2H-Indol-2-one, 3-[(4-hydroxyphenyl)amino]- [ACD/Index Name]
3-(4-Hydroxy-phenylimino)-1,3-dihydro-indol-2-one
3-[(4-Hydroxyphenyl)amino]-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[(4-Hydroxyphenyl)amino]-2H-indol-2-one [ACD/IUPAC Name]
3-[(4-Hydroxyphényl)amino]-2H-indol-2-one [French] [ACD/IUPAC Name]
3-[(4-hydroxyphenyl)imino]indolin-2-one
MFCD00219307
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00074605 [DBID]
CBDivE_008086 [DBID]
EU-0036445 [DBID]
LI7 [DBID]
ZINC00125389 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 493.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 252.0±31.5 °C
Index of Refraction: 1.687
Molar Refractivity: 67.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.14
ACD/KOC (pH 5.5): 112.32
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.13
ACD/KOC (pH 7.4): 112.17
Polar Surface Area: 62 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 55.4±7.0 dyne/cm
Molar Volume: 176.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 3.89E-007 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):  148.2
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.718 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.158E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5162
   Biowin2 (Non-Linear Model)     :   0.2022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5941  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0325
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0368
 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):  5.19E-005 Pa (3.89E-007 mm Hg)
  Log Koa (Koawin est  ): 13.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0578 
       Octanol/air (Koa) model:  6.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.0909 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.985000 E-17 cm3/molecule-sec
      Half-Life =     1.163 Days (at 7E11 mol/cm3)
      Half-Life =     27.923 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.333E+004
      Log Koc:  4.368 

 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 = 1.345 (BCF = 22.12)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.248E+009  hours   (9.367E+007 days)
    Half-Life from Model Lake : 2.452E+010  hours   (1.022E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       1.21e-005       1.62         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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