ChemSpider 2D Image | 4-{[2,3-Dimethyl-5-(2-methyl-2-propanyl)phenyl]sulfonyl}morpholine | C16H25NO3S

4-{[2,3-Dimethyl-5-(2-methyl-2-propanyl)phenyl]sulfonyl}morpholine

  • Molecular FormulaC16H25NO3S
  • Average mass311.440 Da
  • Monoisotopic mass311.155518 Da
  • ChemSpider ID786685

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

4-{[2,3-Dimethyl-5-(2-methyl-2-propanyl)phenyl]sulfonyl}morpholin [German] [ACD/IUPAC Name]
4-{[2,3-Dimethyl-5-(2-methyl-2-propanyl)phenyl]sulfonyl}morpholine [ACD/IUPAC Name]
4-{[2,3-Diméthyl-5-(2-méthyl-2-propanyl)phényl]sulfonyl}morpholine [French] [ACD/IUPAC Name]
Morpholine, 4-[[5-(1,1-dimethylethyl)-2,3-dimethylphenyl]sulfonyl]- [ACD/Index Name]
4-(5-tert-butyl-2,3-dimethylphenyl)sulfonylmorpholine
4-[(5-tert-butyl-2,3-dimethylphenyl)sulfonyl]morpholine
4-{[5-(tert-butyl)-2,3-dimethylphenyl]sulfonyl}morpholine
670255-85-3 [RN]
AC1LI72Y
AGN-PC-0JXSNY
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-390/42119968 [DBID]
ZINC00477270 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 444.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 222.8±31.5 °C
Index of Refraction: 1.534
Molar Refractivity: 85.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 329.10
ACD/KOC (pH 5.5): 2205.52
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 329.10
ACD/KOC (pH 7.4): 2205.52
Polar Surface Area: 55 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 275.1±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-007  (Modified Grain method)
    Subcooled liquid VP: 4.76E-006 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):  7.806
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.977E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -5.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1773
   Biowin2 (Non-Linear Model)     :   0.0044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1404  (months      )
   Biowin4 (Primary Survey Model) :   3.0982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0342
   Biowin6 (MITI Non-Linear Model):   0.0132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4086
 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):  0.000635 Pa (4.76E-006 mm Hg)
  Log Koa (Koawin est  ): 9.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  0.000625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  0.0476 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5320 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2162
      Log Koc:  3.335 

 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 = 2.122 (BCF = 132.4)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.354E+004  hours   (980.8 days)
    Half-Life from Model Lake : 2.569E+005  hours   (1.071E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              17.22  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.0655          3.27         1000       
   Water     12.6            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  1.63            1.3e+004     0          
     Persistence Time: 1.85e+003 hr




                    

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