ChemSpider 2D Image | MRS1523 | C23H29NO3S

MRS1523

  • Molecular FormulaC23H29NO3S
  • Average mass399.546 Da
  • Monoisotopic mass399.186829 Da
  • ChemSpider ID2894859

More details:






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

212329-37-8 [RN]
3-propyl-6-ethyl-5-[(ethylthio)carbonyl]-2 phenyl-4-propyl-3-pyridine carboxylate
3-Pyridinecarboxylic acid, 6-ethyl-5-[(ethylthio)carbonyl]-2-phenyl-4-propyl-, propyl ester [ACD/Index Name]
6-Éthyl-5-[(éthylsulfanyl)carbonyl]-2-phényl-4-propylnicotinate de propyle [French] [ACD/IUPAC Name]
MFCD03787977 [MDL number]
MRS1523
Propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylnicotinate [ACD/IUPAC Name]
propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate
Propyl 6-ethyl-5-[(ethylthio)carbonyl]-2-phenyl-4-propyl-3-pyridinecarboxylate
Propyl-6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylnicotinat [German] [ACD/IUPAC Name]
More...

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

MRS 1523 [DBID]
EU-0100783 [DBID]
Lopac-M-1809 [DBID]
M1809_SIGMA [DBID]
NCGC00015652-01 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2076
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2076
      no pictogram Axon Medchem 2076
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2076
      Warning Axon Medchem 2076
    • Chemical Class:

      Adenosine EU-OpenScreen [M 1809]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 551.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.2±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.19
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24913.56
ACD/KOC (pH 5.5): 48813.88
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 24915.66
ACD/KOC (pH 7.4): 48818.01
Polar Surface Area: 82 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 363.0±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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-010  (Modified Grain method)
    Subcooled liquid VP: 1.4E-008 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):  0.006552
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11237 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.33E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.869E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -8.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8144
   Biowin2 (Non-Linear Model)     :   0.9388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1146  (months      )
   Biowin4 (Primary Survey Model) :   3.3493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0373
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9321
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 15.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2740 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.887 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.17E+005
      Log Koc:  5.336 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.414 (BCF = 2.597e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.196E+007  hours   (9.149E+005 days)
    Half-Life from Model Lake : 2.395E+008  hours   (9.98E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.00981         15.8         1000       
   Water     1.5             1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 5.8e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement