ChemSpider 2D Image | (3R)-3-(1,1-Dioxido-4-thiomorpholinyl)-3-(4-methoxyphenyl)propanoic acid | C14H19NO5S

(3R)-3-(1,1-Dioxido-4-thiomorpholinyl)-3-(4-methoxyphenyl)propanoic acid

  • Molecular FormulaC14H19NO5S
  • Average mass313.369 Da
  • Monoisotopic mass313.098389 Da
  • ChemSpider ID1223883

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-(1,1-Dioxido-4-thiomorpholinyl)-3-(4-methoxyphenyl)propanoic acid [ACD/IUPAC Name]
(3R)-3-(1,1-Dioxido-4-thiomorpholinyl)-3-(4-methoxyphenyl)propansäure [German] [ACD/IUPAC Name]
4-Thiomorpholinepropanoic acid, β-(4-methoxyphenyl)-, 1,1-dioxide, (βR)- [ACD/Index Name]
Acide (3R)-3-(1,1-dioxydo-4-thiomorpholinyl)-3-(4-méthoxyphényl)propanoïque [French] [ACD/IUPAC Name]

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

ZINC03883260 [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: 543.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 282.4±30.1 °C
Index of Refraction: 1.577
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.25
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.72
ACD/LogD (pH 7.4): -2.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 234.8±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) =  -3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-012  (Modified Grain method)
    Subcooled liquid VP: 3.51E-009 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):  5.308e+004
       log Kow used: -3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6052e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.631E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.26  (KowWin est)
  Log Kaw used:  -14.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.197
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5977
   Biowin2 (Non-Linear Model)     :   0.3159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2233
   Biowin6 (MITI Non-Linear Model):   0.0592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7563
 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):  4.68E-007 Pa (3.51E-009 mm Hg)
  Log Koa (Koawin est  ): 11.197
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41 
       Octanol/air (Koa) model:  0.0386 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.756 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.5699 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  135.3
      Log Koc:  2.131 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -3.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+013  hours   (5.057E+011 days)
    Half-Life from Model Lake : 1.324E+014  hours   (5.516E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.45e-007       1.65         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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