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Search term: MF = 'C_{23}H_{22}Cl_{2}N_{2}O_{3}S'
ChemSpider 2D Image | N~2~-(2,3-Dichlorophenyl)-N-mesityl-N~2~-(phenylsulfonyl)glycinamide | C23H22Cl2N2O3S

N2-(2,3-Dichlorophenyl)-N-mesityl-N2-(phenylsulfonyl)glycinamide

  • Molecular FormulaC23H22Cl2N2O3S
  • Average mass477.403 Da
  • Monoisotopic mass476.072815 Da
  • ChemSpider ID1104505

More details:

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

Acetamide, 2-[(2,3-dichlorophenyl)(phenylsulfonyl)amino]-N-(2,4,6-trimethylphenyl)- [ACD/Index Name]
N2-(2,3-dichlorophenyl)-N2-(phenylsulfonyl)-N-(2,4,6-trimethylphenyl)glycinamide
N2-(2,3-Dichlorophenyl)-N-mesityl-N2-(phenylsulfonyl)glycinamide [ACD/IUPAC Name]
N2-(2,3-Dichlorophényl)-N-mésityl-N2-(phénylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
N2-(2,3-Dichlorphenyl)-N-mesityl-N2-(phenylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
2-[Benzenesulfonyl-(2,3-dichloro-phenyl)-amino]-N-(2,4,6-trimethyl-phenyl)-acetamide
N2-(2,3-dichlorophenyl)-N1-mesityl-N2-(phenylsulfonyl)glycinamide

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

ZINC01145894 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 125.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 5.57
ACD/BCF (pH 5.5): 10039.36
ACD/KOC (pH 5.5): 25464.96
ACD/LogD (pH 7.4): 5.57
ACD/BCF (pH 7.4): 10044.79
ACD/KOC (pH 7.4): 25478.71
Polar Surface Area: 75 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 347.3±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-014  (Modified Grain method)
    Subcooled liquid VP: 6.61E-012 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):  0.03257
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.064E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -9.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6577
   Biowin2 (Non-Linear Model)     :   0.1708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4742  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8330  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3132
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3618
 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):  8.81E-010 Pa (6.61E-012 mm Hg)
  Log Koa (Koawin est  ): 14.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4E+003 
       Octanol/air (Koa) model:  181 
   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 =  28.0374 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.578 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    :  5.995E+005
      Log Koc:  5.778 

 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 = 3.345 (BCF = 2214)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.172E+008  hours   (9.05E+006 days)
    Half-Life from Model Lake : 2.369E+009  hours   (9.872E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.0388          9.16         1000       
   Water     3.18            4.32e+003    1000       
   Soil      70.3            8.64e+003    1000       
   Sediment  26.5            3.89e+004    0          
     Persistence Time: 7.32e+003 hr

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