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ChemSpider 2D Image | MFCD00540840 | C16H14N2O

MFCD00540840

  • Molecular FormulaC16H14N2O
  • Average mass250.295 Da
  • Monoisotopic mass250.110611 Da
  • ChemSpider ID533573

More details:






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

(3Z)-3-[(3,4-Dimethylphenyl)imino]-1,3-dihydro-2H-indol-2-one
208122-51-4 [RN]
2H-Indol-2-one, 3-[(3,4-dimethylphenyl)amino]- [ACD/Index Name]
2H-indol-2-one, 3-[(3,4-dimethylphenyl)imino]-1,3-dihydro-, (3E)-
2H-indol-2-one, 3-[(3,4-dimethylphenyl)imino]-1,3-dihydro-, (3Z)-
3-((3,4-DIMETHYLPHENYL)IMINO)-1,3-DIHYDRO-2H-INDOL-2-ONE
3-[(3,4-Dimethylphenyl)amino]-2H-indol-2-on [German] [ACD/IUPAC Name]
3-[(3,4-Dimethylphenyl)amino]-2H-indol-2-one [ACD/IUPAC Name]
3-[(3,4-Diméthylphényl)amino]-2H-indol-2-one [French] [ACD/IUPAC Name]
MFCD00540840
More...

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

BAS 00382557 [DBID]
CBDivE_002052 [DBID]
ZINC00125348 [DBID]
ZINC00125350 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 447.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.4±31.5 °C
Index of Refraction: 1.637
Molar Refractivity: 75.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.79
ACD/KOC (pH 5.5): 1076.26
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.79
ACD/KOC (pH 7.4): 1076.26
Polar Surface Area: 41 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 209.6±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  2.882
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -6.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5040
   Biowin2 (Non-Linear Model)     :   0.2144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3614  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0579
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7657
 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):  0.000533 Pa (4E-006 mm Hg)
  Log Koa (Koawin est  ): 11.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00563 
       Octanol/air (Koa) model:  0.0485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  0.795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.1369 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 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
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.858E+004
      Log Koc:  4.586 

 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 = 2.828 (BCF = 672.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.971E+005  hours   (8212 days)
    Half-Life from Model Lake :  2.15E+006  hours   (8.959E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0203          1.07         1000       
   Water     12.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  11              8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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