ChemSpider 2D Image | 6,8-Bis(2-methyl-2-propanyl)-3-(1-pyrrolidinylsulfonyl)-2H-chromen-2-one | C21H29NO4S

6,8-Bis(2-methyl-2-propanyl)-3-(1-pyrrolidinylsulfonyl)-2H-chromen-2-one

  • Molecular FormulaC21H29NO4S
  • Average mass391.524 Da
  • Monoisotopic mass391.181732 Da
  • ChemSpider ID20386825

More details:

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

2H-1-Benzopyran-2-one, 6,8-bis(1,1-dimethylethyl)-3-(1-pyrrolidinylsulfonyl)- [ACD/Index Name]
6,8-Bis(2-methyl-2-propanyl)-3-(1-pyrrolidinylsulfonyl)-2H-chromen-2-on [German] [ACD/IUPAC Name]
6,8-Bis(2-methyl-2-propanyl)-3-(1-pyrrolidinylsulfonyl)-2H-chromen-2-one [ACD/IUPAC Name]
6,8-Bis(2-méthyl-2-propanyl)-3-(1-pyrrolidinylsulfonyl)-2H-chromén-2-one [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.6±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 106.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2616.26
ACD/KOC (pH 5.5): 9726.82
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2616.26
ACD/KOC (pH 7.4): 9726.82
Polar Surface Area: 72 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 49.9±5.0 dyne/cm
Molar Volume: 319.2±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) =  7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-011  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.0001868
       log Kow used: 7.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.377E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.28  (KowWin est)
  Log Kaw used:  -6.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3675
   Biowin2 (Non-Linear Model)     :   0.1281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0499  (months      )
   Biowin4 (Primary Survey Model) :   3.2049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1303
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8824
 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):  1.4E-006 Pa (1.05E-008 mm Hg)
  Log Koa (Koawin est  ): 13.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14 
       Octanol/air (Koa) model:  6.85 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4385 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.402 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.175E+004
      Log Koc:  4.714 

 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 = 4.428 (BCF = 2.679e+004)
       log Kow used: 7.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.937E+004  hours   (2891 days)
    Half-Life from Model Lake :  7.57E+005  hours   (3.154E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.0291          3.52         1000       
   Water     1.45            1.44e+003    1000       
   Soil      32.1            2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.81e+003 hr

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