ChemSpider 2D Image | {4-[(4-Chlorobenzyl)oxy]phenyl}(4-morpholinyl)methanethione | C18H18ClNO2S

{4-[(4-Chlorobenzyl)oxy]phenyl}(4-morpholinyl)methanethione

  • Molecular FormulaC18H18ClNO2S
  • Average mass347.859 Da
  • Monoisotopic mass347.074677 Da
  • ChemSpider ID1712497

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

{4-[(4-Chlorbenzyl)oxy]phenyl}(4-morpholinyl)methanthion [German] [ACD/IUPAC Name]
{4-[(4-Chlorobenzyl)oxy]phenyl}(4-morpholinyl)methanethione [ACD/IUPAC Name]
{4-[(4-Chlorobenzyl)oxy]phényl}(4-morpholinyl)méthanethione [French] [ACD/IUPAC Name]
Methanethione, [4-[(4-chlorophenyl)methoxy]phenyl]-4-morpholinyl- [ACD/Index Name]
[4-[(4-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
{4-[(4-chlorobenzyl)oxy]phenyl}(morpholin-4-yl)methanethione
4-({4-[(4-chlorobenzyl)oxy]phenyl}carbonothioyl)morpholine
4-{4-[(4-CHLOROPHENYL)METHOXY]BENZENECARBOTHIOYL}MORPHOLINE
496806-41-8 [RN]
4-chlorobenzyl 4-(4-morpholinylcarbothioyl)phenyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-023/40917077 [DBID]
ZINC02993107 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 487.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.6±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1228.61
    ACD/KOC (pH 5.5): 5662.35
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1228.66
    ACD/KOC (pH 7.4): 5662.57
    Polar Surface Area: 54 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 270.1±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-008  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  11.41
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.894E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -8.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3942
   Biowin2 (Non-Linear Model)     :   0.0805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1028  (months      )
   Biowin4 (Primary Survey Model) :   3.4533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0957
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4641
 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):  7.72E-005 Pa (5.79E-007 mm Hg)
  Log Koa (Koawin est  ): 13.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0389 
       Octanol/air (Koa) model:  3.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.584 
       Mackay model           :  0.757 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.9851 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.67 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2155
      Log Koc:  3.333 

 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 = 2.686 (BCF = 485.5)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.384E+007  hours   (9.934E+005 days)
    Half-Life from Model Lake : 2.601E+008  hours   (1.084E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000585        1.48         1000       
   Water     7.95            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  6.21            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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