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Search term: MF = 'C_{12}H_{17}NO_{3}S'
ChemSpider 2D Image | 2,6-Dimethyl-4-(phenylsulfonyl)morpholine | C12H17NO3S

2,6-Dimethyl-4-(phenylsulfonyl)morpholine

  • Molecular FormulaC12H17NO3S
  • Average mass255.333 Da
  • Monoisotopic mass255.092911 Da
  • ChemSpider ID2125703

More details:

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

2,6-Dimethyl-4-(phenylsulfonyl)morpholin [German] [ACD/IUPAC Name]
2,6-Dimethyl-4-(phenylsulfonyl)morpholine [ACD/IUPAC Name]
2,6-Diméthyl-4-(phénylsulfonyl)morpholine [French] [ACD/IUPAC Name]
4-Benzenesulfonyl-2,6-dimethyl-morpholine
Morpholine, 2,6-dimethyl-4-(phenylsulfonyl)- [ACD/Index Name]
(2R,6R)-4-(benzenesulfonyl)-2,6-dimethylmorpholine
330468-46-7 [RN]
4-(benzenesulfonyl)-2,6-dimethylmorpholine
AC1ME6PK
AGN-PC-0KCXKK
More...

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

AG-690/11635423 [DBID]
BAS 00627475 [DBID]
MLS000060987 [DBID]
SMR000069752 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 381.9±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 184.8±30.7 °C
    Index of Refraction: 1.532
    Molar Refractivity: 66.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.58
    ACD/KOC (pH 5.5): 236.94
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.58
    ACD/KOC (pH 7.4): 236.94
    Polar Surface Area: 55 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 215.8±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-006  (Modified Grain method)
    Subcooled liquid VP: 4.8E-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):  1166
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1301.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.124E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -5.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4067
   Biowin2 (Non-Linear Model)     :   0.0956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6483  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4745  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0602
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0004
 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):  0.0064 Pa (4.8E-005 mm Hg)
  Log Koa (Koawin est  ): 7.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000469 
       Octanol/air (Koa) model:  7.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0166 
       Mackay model           :  0.0361 
       Octanol/air (Koa) model:  0.000618 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2311 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.7
      Log Koc:  2.463 

 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 = 0.452 (BCF = 2.83)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.803E+004  hours   (1585 days)
    Half-Life from Model Lake :  4.15E+005  hours   (1.729E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.157           5.01         1000       
   Water     36.7            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0927          8.1e+003     0          
     Persistence Time: 889 hr

    Click to predict properties on the Chemicalize site


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