ChemSpider 2D Image | [2-(Propylsulfanyl)phenyl](1-pyrrolidinyl)methanone | C14H19NOS

[2-(Propylsulfanyl)phenyl](1-pyrrolidinyl)methanone

  • Molecular FormulaC14H19NOS
  • Average mass249.372 Da
  • Monoisotopic mass249.118729 Da
  • ChemSpider ID4962690

More details:

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

[2-(Propylsulfanyl)phenyl](1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
[2-(Propylsulfanyl)phenyl](1-pyrrolidinyl)methanone [ACD/IUPAC Name]
[2-(Propylsulfanyl)phényl](1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
[2-(propylsulfanyl)phenyl](pyrrolidin-1-yl)methanone
Methanone, [2-(propylthio)phenyl]-1-pyrrolidinyl- [ACD/Index Name]
(2-Propylsulfanyl-phenyl)-pyrrolidin-1-yl-methanone
1-[2-(PROPYLSULFANYL)BENZOYL]PYRROLIDINE
1-[2-(propylthio)benzoyl]pyrrolidine
2-propylthiophenyl pyrrolidinyl ketone
MFCD07134430
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06703547 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 395.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 192.9±23.2 °C
Index of Refraction: 1.586
Molar Refractivity: 73.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.41
ACD/KOC (pH 5.5): 1518.67
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.41
ACD/KOC (pH 7.4): 1518.67
Polar Surface Area: 46 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 219.8±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-006  (Modified Grain method)
    Subcooled liquid VP: 3.4E-005 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):  45.78
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.775 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.150E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -7.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8390
   Biowin2 (Non-Linear Model)     :   0.8965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5939  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3079
   Biowin6 (MITI Non-Linear Model):   0.1851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6212
 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):  0.00453 Pa (3.4E-005 mm Hg)
  Log Koa (Koawin est  ): 10.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000662 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0233 
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.5740 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0368 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3999
      Log Koc:  3.602 

 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 = 1.750 (BCF = 56.17)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.17E+006  hours   (9.043E+004 days)
    Half-Life from Model Lake : 2.368E+007  hours   (9.865E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.00326         5.76         1000       
   Water     12.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.423           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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