ChemSpider 2D Image | N~2~-(3,4-Dimethoxyphenyl)-N-(3-methylbutyl)-N~2~-(methylsulfonyl)glycinamide | C16H26N2O5S

N2-(3,4-Dimethoxyphenyl)-N-(3-methylbutyl)-N2-(methylsulfonyl)glycinamide

  • Molecular FormulaC16H26N2O5S
  • Average mass358.453 Da
  • Monoisotopic mass358.156250 Da
  • ChemSpider ID1646793

More details:

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

Acetamide, 2-[(3,4-dimethoxyphenyl)(methylsulfonyl)amino]-N-(3-methylbutyl)- [ACD/Index Name]
N2-(3,4-Dimethoxyphenyl)-N-(3-methylbutyl)-N2-(methylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
N2-(3,4-Dimethoxyphenyl)-N-(3-methylbutyl)-N2-(methylsulfonyl)glycinamide [ACD/IUPAC Name]
N2-(3,4-Diméthoxyphényl)-N-(3-méthylbutyl)-N2-(méthylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
2-[(3,4-Dimethoxy-phenyl)-methanesulfonyl-amino]-N-(3-methyl-butyl)-acetamide
N2-(3,4-dimethoxyphenyl)-N1-(3-methylbutyl)-N2-(methylsulfonyl)glycinamide

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

ZINC02851058 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.528
Molar Refractivity: 93.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.15
ACD/KOC (pH 5.5): 112.49
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.15
ACD/KOC (pH 7.4): 112.49
Polar Surface Area: 93 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 301.8±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-010  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  178.9
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1079.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.770E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -10.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0509
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2366  (months      )
   Biowin4 (Primary Survey Model) :   3.6902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2871
   Biowin6 (MITI Non-Linear Model):   0.0663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1478
 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):  2.12E-006 Pa (1.59E-008 mm Hg)
  Log Koa (Koawin est  ): 11.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  0.191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0300 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  352.7
      Log Koc:  2.547 

 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 = 0.642 (BCF = 4.384)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.407E+008  hours   (2.67E+007 days)
    Half-Life from Model Lake :  6.99E+009  hours   (2.912E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00113         1.81         1000       
   Water     29.2            1.44e+003    1000       
   Soil      70.7            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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