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ChemSpider 2D Image | (4-Benzyl-1-piperidinyl)(5-chloro-1,3-dimethyl-1H-indol-2-yl)methanone | C23H25ClN2O

(4-Benzyl-1-piperidinyl)(5-chloro-1,3-dimethyl-1H-indol-2-yl)methanone

  • Molecular FormulaC23H25ClN2O
  • Average mass380.910 Da
  • Monoisotopic mass380.165527 Da
  • ChemSpider ID17579432

More details:

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

(4-Benzyl-1-piperidinyl)(5-chlor-1,3-dimethyl-1H-indol-2-yl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)(5-chloro-1,3-dimethyl-1H-indol-2-yl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)(5-chloro-1,3-diméthyl-1H-indol-2-yl)méthanone [French] [ACD/IUPAC Name]
(4-Benzylpiperidin-1-yl)(5-chloro-1,3-dimethyl-1H-indol-2-yl)methanone
Methanone, (5-chloro-1,3-dimethyl-1H-indol-2-yl)[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
2-[(4-benzylpiperidin-1-yl)carbonyl]-5-chloro-1,3-dimethyl-1H-indole
piperidine, 1-[(5-chloro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-4-(phenylmethyl)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 570.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.1±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 111.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6135.22
ACD/KOC (pH 5.5): 17902.79
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6135.23
ACD/KOC (pH 7.4): 17902.81
Polar Surface Area: 25 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 43.9±7.0 dyne/cm
Molar Volume: 315.1±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  0.008271
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012033 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.702E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -9.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8314
   Biowin2 (Non-Linear Model)     :   0.7736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9689  (months      )
   Biowin4 (Primary Survey Model) :   3.2061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1450
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6931
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 16.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  8.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.5152 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.287E+006
      Log Koc:  6.109 

 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 = 4.427 (BCF = 2.672e+004)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.381E+008  hours   (1.409E+007 days)
    Half-Life from Model Lake : 3.688E+009  hours   (1.537E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.000851        2.24         1000       
   Water     1.47            1.44e+003    1000       
   Soil      43.7            2.88e+003    1000       
   Sediment  54.8            1.3e+004     0          
     Persistence Time: 5.88e+003 hr

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