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ChemSpider 2D Image | Octoclothepin | C19H21ClN2S

Octoclothepin

  • Molecular FormulaC19H21ClN2S
  • Average mass344.901 Da
  • Monoisotopic mass344.111389 Da
  • ChemSpider ID5036256

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(10R)-8-Chlor-10,11-dihydrodibenzo[b,f]thiepin-10-yl]-4-methylpiperazin [German] [ACD/IUPAC Name]
1-[(10R)-8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]-4-methylpiperazine [ACD/IUPAC Name]
1-[(10R)-8-Chloro-10,11-dihydrodibenzo[b,f]thiépin-10-yl]-4-méthylpipérazine [French] [ACD/IUPAC Name]
41931-05-9 [RN]
Octoclothepin
Piperazine, 1-[(10R)-8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl]-4-methyl- [ACD/Index Name]
1-(8-Chloro-10,11-dihydro-dibenzo[b,f]thiepin-10-yl)-4-methyl-piperazine
1-[(6R)-8-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine
1-[(6R)-8-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methyl-piperazine
1-[(9R)-6-chloro-2-thiatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl]-4-methylpiperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

04F30EG8C0 [DBID]
Lopac-O-111 [DBID]
NCGC00015759-01 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 218.6±28.7 °C
Index of Refraction: 1.639
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 10.71
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 98.68
ACD/KOC (pH 7.4): 527.96
Polar Surface Area: 32 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 277.5±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  27.28
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.904 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.575E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -8.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1161
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6793  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6050  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3950
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5725
 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):  0.000159 Pa (1.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  2.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.406 
       Mackay model           :  0.602 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.9593 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.845 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.253330 E-17 cm3/molecule-sec
      Half-Life =     0.914 Days (at 7E11 mol/cm3)
      Half-Life =     21.945 Hrs
   Fraction sorbed to airborne particulates (phi): 0.504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.152E+005
      Log Koc:  5.618 

 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 = 2.361 (BCF = 229.6)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.911E+007  hours   (1.63E+006 days)
    Half-Life from Model Lake : 4.267E+008  hours   (1.778E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       8.88e-005       0.767        1000       
   Water     4.1             4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.67            3.89e+004    0          
     Persistence Time: 8.03e+003 hr

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