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ChemSpider 2D Image | 1-Hydroxy-2,6,6-trimethyl-3-(2,2,2-trichloroethyl)-1,5,6,7-tetrahydro-4H-indol-4-one | C13H16Cl3NO2

1-Hydroxy-2,6,6-trimethyl-3-(2,2,2-trichloroethyl)-1,5,6,7-tetrahydro-4H-indol-4-one

  • Molecular FormulaC13H16Cl3NO2
  • Average mass324.631 Da
  • Monoisotopic mass323.024658 Da
  • ChemSpider ID614595

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

1-Hydroxy-2,6,6-trimethyl-3-(2,2,2-trichlorethyl)-1,5,6,7-tetrahydro-4H-indol-4-on [German] [ACD/IUPAC Name]
1-Hydroxy-2,6,6-trimethyl-3-(2,2,2-trichloroethyl)-1,5,6,7-tetrahydro-4H-indol-4-one [ACD/IUPAC Name]
1-Hydroxy-2,6,6-triméthyl-3-(2,2,2-trichloroéthyl)-1,5,6,7-tétrahydro-4H-indol-4-one [French] [ACD/IUPAC Name]
4H-Indol-4-one, 1,5,6,7-tetrahydro-1-hydroxy-2,6,6-trimethyl-3-(2,2,2-trichloroethyl)- [ACD/Index Name]
1-Hydroxy-2,6,6-trimethyl-3-(2,2,2-trichloro-ethyl)-1,5,6,7-tetrahydro-indol-4-one
1-hydroxy-2,6,6-trimethyl-3-(2,2,2-trichloroethyl)-5,6,7-trihydroindol-4-one
1-hydroxy-2,6,6-trimethyl-3-(2,2,2-trichloroethyl)-5,7-dihydroindol-4-one
447433-73-0 [RN]
AC1LE1QQ
AGN-PC-0JV6Z6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2598/0110477 [DBID]
AG-205/40776144 [DBID]
ChemDiv1_028263 [DBID]
MixCom6_000455 [DBID]
MLS000698873 [DBID]
SMR000225837 [DBID]
ZINC00089490 [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: 489.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 249.8±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 77.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 34.42
    ACD/KOC (pH 5.5): 206.64
    ACD/LogD (pH 7.4): 1.06
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.83
    Polar Surface Area: 42 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 44.9±7.0 dyne/cm
    Molar Volume: 226.3±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-007  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  0.6758
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.217E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0618
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2910  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5428  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0468
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1627
 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):  0.000433 Pa (3.25E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00692 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6854 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8028
      Log Koc:  3.905 

 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 = 2.170 (BCF = 147.8)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-008 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.284E+004  hours   (535 days)
    Half-Life from Model Lake : 1.402E+005  hours   (5843 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0104          1.27         1000       
   Water     4.83            4.32e+003    1000       
   Soil      79.5            8.64e+003    1000       
   Sediment  15.6            3.89e+004    0          
     Persistence Time: 5.44e+003 hr

    Click to predict properties on the Chemicalize site


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