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Search term: MF = 'C_{18}H_{22}N_{2}O_{5}S'

ChemSpider 2D Image | N-(4-{[2-(3,4-Dimethoxyphenyl)ethyl]sulfamoyl}phenyl)acetamide | C18H22N2O5S

N-(4-{[2-(3,4-Dimethoxyphenyl)ethyl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC18H22N2O5S
  • Average mass378.443 Da
  • Monoisotopic mass378.124939 Da
  • ChemSpider ID4203556

More details:






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

Acetamide, N-[4-[[[2-(3,4-dimethoxyphenyl)ethyl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[2-(3,4-Dimethoxyphenyl)ethyl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[2-(3,4-Dimethoxyphenyl)ethyl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[2-(3,4-Diméthoxyphényl)éthyl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
321706-23-4 [RN]
MFCD00861889 [MDL number]
N-(4-(((2-(3,4-DIMETHOXYPHENYL)ETHYL)AMINO)SULFONYL)PHENYL)ETHANAMIDE
N-[4-({[2-(3,4-dimethoxyphenyl)ethyl]amino}sulfonyl)phenyl]acetamide
N-[4-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]acetamide
N-{4-[2-(3,4-Dimethoxy-phenyl)-ethylsulfamoyl]-phenyl}-acetamide

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

ZINC02570810 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 98.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 20.53
ACD/KOC (pH 5.5): 302.72
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 20.53
ACD/KOC (pH 7.4): 302.68
Polar Surface Area: 102 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 298.3±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-012  (Modified Grain method)
    Subcooled liquid VP: 6.16E-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):  31.27
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.300E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -13.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0960
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1176  (months      )
   Biowin4 (Primary Survey Model) :   3.5929  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1558
   Biowin6 (MITI Non-Linear Model):   0.0250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3783
 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):  8.21E-008 Pa (6.16E-010 mm Hg)
  Log Koa (Koawin est  ): 16.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  4.67E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4697 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 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    :  1961
      Log Koc:  3.292 

 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 = 1.215 (BCF = 16.4)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.862E+012  hours   (1.192E+011 days)
    Half-Life from Model Lake : 3.122E+013  hours   (1.301E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       5.39e-006       4.11         1000       
   Water     14.8            1.44e+003    1000       
   Soil      85.1            2.88e+003    1000       
   Sediment  0.124           1.3e+004     0          
     Persistence Time: 2.36e+003 hr




                    

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