ChemSpider 2D Image | N~2~-[(3,4-Dimethoxyphenyl)sulfonyl]-N~2~-(3,5-dimethylphenyl)-N-isopropylglycinamide | C21H28N2O5S

N2-[(3,4-Dimethoxyphenyl)sulfonyl]-N2-(3,5-dimethylphenyl)-N-isopropylglycinamide

  • Molecular FormulaC21H28N2O5S
  • Average mass420.522 Da
  • Monoisotopic mass420.171906 Da
  • ChemSpider ID1686079

More details:

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

Acetamide, 2-[[(3,4-dimethoxyphenyl)sulfonyl](3,5-dimethylphenyl)amino]-N-(1-methylethyl)- [ACD/Index Name]
N2-[(3,4-Dimethoxyphenyl)sulfonyl]-N2-(3,5-dimethylphenyl)-N-isopropylglycinamid [German] [ACD/IUPAC Name]
N2-[(3,4-Dimethoxyphenyl)sulfonyl]-N2-(3,5-dimethylphenyl)-N-isopropylglycinamide [ACD/IUPAC Name]
N2-[(3,4-Diméthoxyphényl)sulfonyl]-N2-(3,5-diméthylphényl)-N-isopropylglycinamide [French] [ACD/IUPAC Name]
2-[(3,4-Dimethoxy-benzenesulfonyl)-(3,5-dimethyl-phenyl)-amino]-N-isopropyl-acetamide
2-{[(3,4-dimethoxyphenyl)sulfonyl](3,5-dimethylphenyl)amino}-N-(methylethyl)acetamide
N2-[(3,4-dimethoxyphenyl)sulfonyl]-N2-(3,5-dimethylphenyl)-N1-isopropylglycinamide
N2-[(3,4-dimethoxyphenyl)sulfonyl]-N2-(3,5-dimethylphenyl)-N-propan-2-ylglycinamide

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

A1946/0081758 [DBID]
BAS 00849745 [DBID]
EU-0018544 [DBID]
ZINC02906024 [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: 1.559
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.13
ACD/KOC (pH 5.5): 1415.59
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.13
ACD/KOC (pH 7.4): 1415.59
Polar Surface Area: 93 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 350.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-013  (Modified Grain method)
    Subcooled liquid VP: 2.18E-010 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):  3.475
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.213E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -11.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1307
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9497  (months      )
   Biowin4 (Primary Survey Model) :   3.4636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1108
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1500
 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):  2.91E-008 Pa (2.18E-010 mm Hg)
  Log Koa (Koawin est  ): 14.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  50.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.8326 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.158 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6602
      Log Koc:  3.820 

 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 = 1.840 (BCF = 69.22)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.024E+009  hours   (2.093E+008 days)
    Half-Life from Model Lake :  5.48E+010  hours   (2.283E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0071          2.32         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.531           1.3e+004     0          
     Persistence Time: 2.58e+003 hr

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