ChemSpider 2D Image | setastine | C22H28ClNO

setastine

  • Molecular FormulaC22H28ClNO
  • Average mass357.917 Da
  • Monoisotopic mass357.185944 Da
  • ChemSpider ID39258

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1-(2-((p-Chloro-α-methyl-α-phenylbenzyl)oxy)ethyl)hexahydro-1H-azepine
1-[2-(4-Chloro-a-methyl-a-phenylbenzyloxy)ethyl]azepam
1-[2-[(p-Chloro-a-methyl-a-phenylbenzyl)oxy]ethyl]hexahydro-1H-azepine
1-[2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl]hexahydro-1H-azepine
1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane [ACD/IUPAC Name]
1-{2-[1-(4-Chlorophényl)-1-phényléthoxy]éthyl}azépane [French] [ACD/IUPAC Name]
1-{2-[1-(4-Chlorphenyl)-1-phenylethoxy]ethyl}azepan [German] [ACD/IUPAC Name]
1H-Azepine, 1-(2-(1-(4-chlorophenyl)-1-phenylethoxy)ethyl)hexahydro-
1H-Azepine, 1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]hexahydro- [ACD/Index Name]
1H-AZEPINE, HEXAHYDRO-1-(2-((p-CHLORO-α-METHYL-α-PHENYLBENZYL)OXY)ETHYL)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6G3OCF528J [DBID]
UNII:6G3OCF528J [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 447.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.2±25.9 °C
Index of Refraction: 1.551
Molar Refractivity: 104.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 25.17
ACD/KOC (pH 5.5): 52.06
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 694.23
ACD/KOC (pH 7.4): 1436.21
Polar Surface Area: 12 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 328.8±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-008  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  0.3802
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89912 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.792E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -6.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2137
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7197  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0707
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6209
 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):  0.000216 Pa (1.62E-006 mm Hg)
  Log Koa (Koawin est  ): 12.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0139 
       Octanol/air (Koa) model:  1.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.334 
       Mackay model           :  0.526 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.8470 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.43 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.912E+005
      Log Koc:  5.464 

 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 = 3.963 (BCF = 9191)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.224E+005  hours   (9268 days)
    Half-Life from Model Lake : 2.427E+006  hours   (1.011E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.00441         1.88         1000       
   Water     1.3             4.32e+003    1000       
   Soil      53.7            8.64e+003    1000       
   Sediment  44.9            3.89e+004    0          
     Persistence Time: 1.09e+004 hr




                    

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