ChemSpider 2D Image | [6-Chloro-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)methanone | C22H28ClNO2

[6-Chloro-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)methanone

  • Molecular FormulaC22H28ClNO2
  • Average mass373.916 Da
  • Monoisotopic mass373.180847 Da
  • ChemSpider ID9821201

More details:

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

[6-Chlor-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)methanon [German] [ACD/IUPAC Name]
[6-Chloro-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)methanone [ACD/IUPAC Name]
[6-Chloro-1-(tétrahydro-2H-pyran-4-ylméthyl)-1H-indol-3-yl](2,2,3,3-tétraméthylcyclopropyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [6-chloro-1-[(tetrahydro-2H-pyran-4-yl)methyl]-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL411674/
Tetrahydropyranyl-methyl analogue, 10

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.8±23.2 °C
Index of Refraction: 1.607
Molar Refractivity: 104.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6764.22
ACD/KOC (pH 5.5): 19198.21
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 6764.22
ACD/KOC (pH 7.4): 19198.21
Polar Surface Area: 31 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 41.8±7.0 dyne/cm
Molar Volume: 303.7±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) =  6.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-009  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  0.013
       log Kow used: 6.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.536E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.48  (KowWin est)
  Log Kaw used:  -8.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3213
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7109  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8041  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0481
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9590
 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):  4.97E-005 Pa (3.73E-007 mm Hg)
  Log Koa (Koawin est  ): 14.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0603 
       Octanol/air (Koa) model:  146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.685 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7918 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.12E+004
      Log Koc:  4.615 

 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 = 3.449 (BCF = 2809)
       log Kow used: 6.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.13E+006  hours   (3.804E+005 days)
    Half-Life from Model Lake :  9.96E+007  hours   (4.15E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.41  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.63  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       0.000466        3.63         1000       
   Water     0.823           4.32e+003    1000       
   Soil      55.3            8.64e+003    1000       
   Sediment  43.9            3.89e+004    0          
     Persistence Time: 1.4e+004 hr

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