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Search term: MF = 'C_{12}H_{17}NO_{3}S'
ChemSpider 2D Image | {1-[(4-Methylphenyl)sulfonyl]-2-pyrrolidinyl}methanol | C12H17NO3S

{1-[(4-Methylphenyl)sulfonyl]-2-pyrrolidinyl}methanol

  • Molecular FormulaC12H17NO3S
  • Average mass255.333 Da
  • Monoisotopic mass255.092911 Da
  • ChemSpider ID262531

More details:

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

{1-[(4-Methylphenyl)sulfonyl]-2-pyrrolidinyl}methanol [German] [ACD/IUPAC Name]
{1-[(4-Methylphenyl)sulfonyl]-2-pyrrolidinyl}methanol [ACD/IUPAC Name]
{1-[(4-Méthylphényl)sulfonyl]-2-pyrrolidinyl}méthanol [French] [ACD/IUPAC Name]
{1-[(4-methylphenyl)sulfonyl]pyrrolidin-2-yl}methanol
2-Pyrrolidinemethanol, 1-[(4-methylphenyl)sulfonyl]- [ACD/Index Name]
(1-[(4-METHYLBENZENE)SULFONYL]PYRROLIDIN-2-YL)METHANOL
(1-[(4-Methylphenyl)sulfonyl]-2-pyrrolidinyl)methanol
[1-(4-METHYLBENZENESULFONYL)PYRROLIDIN-2-YL]METHANOL
[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
2-(hydroxymethyl)-1-[(4-methylphenyl)sulfonyl]pyrrolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv2_000981 [DBID]
EU-0035088 [DBID]
MLS000089879 [DBID]
NSC168482 [DBID]
SMR000024497 [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: 416.3±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 205.6±29.3 °C
Index of Refraction: 1.575
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.87
ACD/KOC (pH 5.5): 152.44
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.87
ACD/KOC (pH 7.4): 152.44
Polar Surface Area: 66 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 201.9±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-009  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  1361
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3983 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.375E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -8.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8394
   Biowin2 (Non-Linear Model)     :   0.7461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7200  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3090
   Biowin6 (MITI Non-Linear Model):   0.1147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0792
 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):  2.56E-005 Pa (1.92E-007 mm Hg)
  Log Koa (Koawin est  ): 9.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.00187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.809 
       Mackay model           :  0.904 
       Octanol/air (Koa) model:  0.13 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5009 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.075 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  172.8
      Log Koc:  2.238 

 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 = -0.259 (BCF = 0.5512)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+007  hours   (4.602E+005 days)
    Half-Life from Model Lake : 1.205E+008  hours   (5.021E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00599         8.15         1000       
   Water     34.5            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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