ChemSpider 2D Image | (4-{[(4-Chlorophenyl)sulfanyl]methyl}phenyl)(1-pyrrolidinyl)methanone | C18H18ClNOS

(4-{[(4-Chlorophenyl)sulfanyl]methyl}phenyl)(1-pyrrolidinyl)methanone

  • Molecular FormulaC18H18ClNOS
  • Average mass331.860 Da
  • Monoisotopic mass331.079773 Da
  • ChemSpider ID764397

More details:

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

(4-{[(4-Chlorophenyl)sulfanyl]methyl}phenyl)(1-pyrrolidinyl)methanone [ACD/IUPAC Name]
(4-{[(4-Chlorophényl)sulfanyl]méthyl}phényl)(1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
(4-{[(4-Chlorphenyl)sulfanyl]methyl}phenyl)(1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-[[(4-chlorophenyl)thio]methyl]phenyl]-1-pyrrolidinyl- [ACD/Index Name]
(4-{[(4-chlorophenyl)sulfanyl]methyl}phenyl)(pyrrolidin-1-yl)methanone
[4-(4-Chloro-phenylsulfanylmethyl)-phenyl]-pyrrolidin-1-yl-methanone
1-(4-{[(4-CHLOROPHENYL)SULFANYL]METHYL}BENZOYL)PYRROLIDINE
1-(4-{[(4-chlorophenyl)thio]methyl}benzoyl)pyrrolidine

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

ZINC00443716 [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: 506.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 260.0±28.7 °C
Index of Refraction: 1.651
Molar Refractivity: 94.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2673.14
ACD/KOC (pH 5.5): 9877.73
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2673.14
ACD/KOC (pH 7.4): 9877.73
Polar Surface Area: 46 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 257.7±5.0 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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-009  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  1.033
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.927E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -9.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6173
   Biowin2 (Non-Linear Model)     :   0.2635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2050  (months      )
   Biowin4 (Primary Survey Model) :   3.4090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0534
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3849
 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):  5.11E-005 Pa (3.83E-007 mm Hg)
  Log Koa (Koawin est  ): 13.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0587 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.68 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2099 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.503E+004
      Log Koc:  4.875 

 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 = 2.805 (BCF = 637.5)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.356E+007  hours   (3.065E+006 days)
    Half-Life from Model Lake : 8.024E+008  hours   (3.343E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.000242        6.72         1000       
   Water     7.57            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.39            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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