Found 7609 results

Search term: MF = 'C_{19}H_{25}N_{3}O_{4}S'
ChemSpider 2D Image | N~2~-(Dimethylsulfamoyl)-N-[2-(4-methoxyphenyl)ethyl]-N~2~-phenylglycinamide | C19H25N3O4S

N2-(Dimethylsulfamoyl)-N-[2-(4-methoxyphenyl)ethyl]-N2-phenylglycinamide

  • Molecular FormulaC19H25N3O4S
  • Average mass391.484 Da
  • Monoisotopic mass391.156586 Da
  • ChemSpider ID2244095

More details:

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

Acetamide, 2-[[(dimethylamino)sulfonyl]phenylamino]-N-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
N2-(Dimethylsulfamoyl)-N-[2-(4-methoxyphenyl)ethyl]-N2-phenylglycinamid [German] [ACD/IUPAC Name]
N2-(Dimethylsulfamoyl)-N-[2-(4-methoxyphenyl)ethyl]-N2-phenylglycinamide [ACD/IUPAC Name]
N2-(Diméthylsulfamoyl)-N-[2-(4-méthoxyphényl)éthyl]-N2-phénylglycinamide [French] [ACD/IUPAC Name]
2-[(DIMETHYLSULFAMOYL)(PHENYL)AMINO]-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE
N2-[(dimethylamino)sulfonyl]-N1-[2-(4-methoxyphenyl)ethyl]-N2-phenylglycinamide

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

NCGC00102218-01 [DBID]
ZINC04806386 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 613.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.6±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.09
ACD/KOC (pH 5.5): 254.32
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.09
ACD/KOC (pH 7.4): 254.32
Polar Surface Area: 87 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 312.4±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-012  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  28.13
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.973 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.798E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -11.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0860
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1689  (months      )
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0123
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5030
 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):  8.01E-008 Pa (6.01E-010 mm Hg)
  Log Koa (Koawin est  ): 13.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.4 
       Octanol/air (Koa) model:  23.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8481 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6650
      Log Koc:  3.823 

 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 = 1.184 (BCF = 15.27)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.578E+010  hours   (6.576E+008 days)
    Half-Life from Model Lake : 1.722E+011  hours   (7.174E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.00103         4.29         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.12            1.3e+004     0          
     Persistence Time: 2.31e+003 hr

Click to predict properties on the Chemicalize site


Advertisement