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Search term: MF = 'C_{15}H_{21}NO_{8}S'
ChemSpider 2D Image | Diethyl {[(3,4-dimethoxyphenyl)sulfonyl]amino}malonate | C15H21NO8S

Diethyl {[(3,4-dimethoxyphenyl)sulfonyl]amino}malonate

  • Molecular FormulaC15H21NO8S
  • Average mass375.394 Da
  • Monoisotopic mass375.098785 Da
  • ChemSpider ID3605199

More details:

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

{[(3,4-Diméthoxyphényl)sulfonyl]amino}malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl {[(3,4-dimethoxyphenyl)sulfonyl]amino}malonate [ACD/IUPAC Name]
Diethyl-{[(3,4-dimethoxyphenyl)sulfonyl]amino}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[[(3,4-dimethoxyphenyl)sulfonyl]amino]-, diethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 495.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.7±31.5 °C
Index of Refraction: 1.510
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.35
ACD/KOC (pH 5.5): 361.76
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.34
ACD/KOC (pH 7.4): 320.38
Polar Surface Area: 126 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 294.4±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) =  0.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-008  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  1719
       log Kow used: 0.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  618.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.770E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.47  (KowWin est)
  Log Kaw used:  -10.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1810
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9183  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7477
   Biowin6 (MITI Non-Linear Model):   0.6043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8174
 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):  7.56E-005 Pa (5.67E-007 mm Hg)
  Log Koa (Koawin est  ): 11.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0397 
       Octanol/air (Koa) model:  0.0274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  0.687 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6933 E-12 cm3/molecule-sec
      Half-Life =     1.000 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.16
      Log Koc:  1.969 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.753E+009  hours   (7.305E+007 days)
    Half-Life from Model Lake : 1.913E+010  hours   (7.97E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.53e-005       24           1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

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