ChemSpider 2D Image | 1-(4-Biphenylylsulfonyl)-5-ethoxy-2-pyrrolidinone | C18H19NO4S

1-(4-Biphenylylsulfonyl)-5-ethoxy-2-pyrrolidinone

  • Molecular FormulaC18H19NO4S
  • Average mass345.413 Da
  • Monoisotopic mass345.103485 Da
  • ChemSpider ID2343275

More details:






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

1-(4-Biphenylylsulfonyl)-5-ethoxy-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(4-Biphenylylsulfonyl)-5-ethoxy-2-pyrrolidinone [ACD/IUPAC Name]
1-(4-Biphénylylsulfonyl)-5-éthoxy-2-pyrrolidinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 1-([1,1'-biphenyl]-4-ylsulfonyl)-5-ethoxy- [ACD/Index Name]
1-((1,1'-BIPHENYL)-4-YLSULFONYL)-5-ETHOXY-2-PYRROLIDIN-1-YLNE
1-((1,1'-Biphenyl)-4-ylsulfonyl)-5-ethoxy-2-pyrrolidinone
111711-79-6 [RN]
2-Pyrrolidinone, 1-((1,1'-biphenyl)-4-ylsulfonyl)-5-ethoxy-

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

BRN 4762477 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±32.9 °C
Index of Refraction: 1.627
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.33
ACD/KOC (pH 5.5): 558.70
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.33
ACD/KOC (pH 7.4): 558.70
Polar Surface Area: 72 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 258.8±5.0 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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-011  (Modified Grain method)
    Subcooled liquid VP: 6.65E-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):  23.47
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.528E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -8.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3638
   Biowin2 (Non-Linear Model)     :   0.0286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4492  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1383
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3160
 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):  8.87E-007 Pa (6.65E-009 mm Hg)
  Log Koa (Koawin est  ): 11.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38 
       Octanol/air (Koa) model:  0.106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.895 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8983 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4546
      Log Koc:  3.658 

 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 = 1.508 (BCF = 32.24)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.597E+007  hours   (1.082E+006 days)
    Half-Life from Model Lake : 2.833E+008  hours   (1.18E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0438          3.84         1000       
   Water     15.1            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.259           8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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