ChemSpider 2D Image | Methyl (2E)-3-[4-(4-morpholinylsulfonyl)phenyl]acrylate | C14H17NO5S

Methyl (2E)-3-[4-(4-morpholinylsulfonyl)phenyl]acrylate

  • Molecular FormulaC14H17NO5S
  • Average mass311.353 Da
  • Monoisotopic mass311.082733 Da
  • ChemSpider ID4465308
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-3-[4-(4-Morpholinylsulfonyl)phényl]acrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-(4-morpholinylsulfonyl)phenyl]-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-3-[4-(4-morpholinylsulfonyl)phenyl]acrylate [ACD/IUPAC Name]
Methyl (2E)-3-[4-(morpholin-4-ylsulfonyl)phenyl]acrylate
Methyl-(2E)-3-[4-(4-morpholinylsulfonyl)phenyl]acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-[4-(4-morpholinylsulfonyl)phenyl]-, methyl ester [ACD/Index Name]
3-[4-(Morpholine-4-sulfonyl)-phenyl]-acrylic acid methyl ester
881598-31-8 [RN]
methyl (2E)-3-[4-(morpholin-4-ylsulfonyl)phenyl]prop-2-enoate
METHYL (2E)-3-[4-(MORPHOLINE-4-SULFONYL)PHENYL]PROP-2-ENOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4071/0173434 [DBID]
ZINC04779424 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 484.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.5±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 78.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.64
ACD/KOC (pH 5.5): 189.13
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.64
ACD/KOC (pH 7.4): 189.13
Polar Surface Area: 81 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 236.8±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  1405
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3627.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.531E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -9.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4261
   Biowin2 (Non-Linear Model)     :   0.3181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2556
   Biowin6 (MITI Non-Linear Model):   0.0678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3377
 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):  0.000228 Pa (1.71E-006 mm Hg)
  Log Koa (Koawin est  ): 10.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0132 
       Octanol/air (Koa) model:  0.00587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.322 
       Mackay model           :  0.513 
       Octanol/air (Koa) model:  0.32 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.1685 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  97.8285 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.349 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.312 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.417 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173
      Log Koc:  2.238 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.199E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.831  years  
  Kb Half-Life at pH 7:      18.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.089 (BCF = 1.227)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.655E+007  hours   (4.023E+006 days)
    Half-Life from Model Lake : 1.053E+009  hours   (4.389E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000222        2.45         1000       
   Water     40.4            900          1000       
   Soil      59.5            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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