ChemSpider 2D Image | SB-612,111 | C24H29Cl2NO

SB-612,111

  • Molecular FormulaC24H29Cl2NO
  • Average mass418.399 Da
  • Monoisotopic mass417.162628 Da
  • ChemSpider ID8223175
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(5S,7S)-7-{[4-(2,6-Dichlorophenyl)-1-piperidinyl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol [ACD/IUPAC Name]
(5S,7S)-7-{[4-(2,6-Dichlorophényl)-1-pipéridinyl]méthyl}-1-méthyl-6,7,8,9-tétrahydro-5H-benzo[7]annulén-5-ol [French] [ACD/IUPAC Name]
(5S,7S)-7-{[4-(2,6-Dichlorphenyl)-1-piperidinyl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol [German] [ACD/IUPAC Name]
371980-98-2 [RN]
5H-Benzocyclohepten-5-ol, 7-[[4-(2,6-dichlorophenyl)-1-piperidinyl]methyl]-6,7,8,9-tetrahydro-1-methyl-, (5S,7S)- [ACD/Index Name]
SB 612111
SB-612,111 [Wiki]
(5S,7S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
(7S,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol
5H-Benzocyclohepten-5-ol, 7-[[4-(2,6-dichlorophenyl)-1-piperidinyl]methyl]-6,7,8,9-tetrahydro-1-methyl-, (5R,7R)-rel-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 530.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 274.9±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 117.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.17
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 21.14
ACD/KOC (pH 5.5): 45.83
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 574.03
ACD/KOC (pH 7.4): 1244.76
Polar Surface Area: 23 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 346.5±3.0 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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-010 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):  0.01229
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.067221 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.972E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -9.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3010
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5420  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5493  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2482
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6796
 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):  1.59E-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 16.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  1.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.9000 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.373E+005
      Log Koc:  5.923 

 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 = 4.309 (BCF = 2.039e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+008  hours   (6.071E+006 days)
    Half-Life from Model Lake : 1.589E+009  hours   (6.622E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00691         1.89         1000       
   Water     0.762           4.32e+003    1000       
   Soil      41.9            8.64e+003    1000       
   Sediment  57.3            3.89e+004    0          
     Persistence Time: 1.11e+004 hr




                    

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