ChemSpider 2D Image | 3,3-Dimethyl-2-oxobutyl 5-(1-azepanylsulfonyl)-2-methoxybenzoate | C20H29NO6S

3,3-Dimethyl-2-oxobutyl 5-(1-azepanylsulfonyl)-2-methoxybenzoate

  • Molecular FormulaC20H29NO6S
  • Average mass411.512 Da
  • Monoisotopic mass411.171570 Da
  • ChemSpider ID6162863

More details:

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

3,3-Dimethyl-2-oxobutyl 5-(1-azepanylsulfonyl)-2-methoxybenzoate [ACD/IUPAC Name]
3,3-Dimethyl-2-oxobutyl-5-(1-azepanylsulfonyl)-2-methoxybenzoat [German] [ACD/IUPAC Name]
5-(1-Azépanylsulfonyl)-2-méthoxybenzoate de 3,3-diméthyl-2-oxobutyle [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(hexahydro-1H-azepin-1-yl)sulfonyl]-2-methoxy-, 3,3-dimethyl-2-oxobutyl ester [ACD/Index Name]

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

ZINC06028438 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 566.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 296.1±32.9 °C
Index of Refraction: 1.528
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.08
ACD/KOC (pH 5.5): 3582.31
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 648.08
ACD/KOC (pH 7.4): 3582.31
Polar Surface Area: 98 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 344.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-010  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  0.728
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.599E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6806
   Biowin2 (Non-Linear Model)     :   0.7886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1373  (months      )
   Biowin4 (Primary Survey Model) :   3.3844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4063
   Biowin6 (MITI Non-Linear Model):   0.1124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8388
 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):  2.97E-006 Pa (2.23E-008 mm Hg)
  Log Koa (Koawin est  ): 13.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  7.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0481 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1676
      Log Koc:  3.224 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.350E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.091  days   
  Kb Half-Life at pH 7:      10.914  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.503 (BCF = 318.4)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.007E+008  hours   (4.194E+006 days)
    Half-Life from Model Lake : 1.098E+009  hours   (4.575E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.00303         8.01         1000       
   Water     8.35            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.69            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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