ChemSpider 2D Image | JTC-017 | C20H25Cl2N3O5S

JTC-017

  • Molecular FormulaC20H25Cl2N3O5S
  • Average mass490.401 Da
  • Monoisotopic mass489.089203 Da
  • ChemSpider ID8338927

More details:

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

3,5-Dichlor-N-[5-(diethylsulfamoyl)-3-(dimethylamino)-2-methoxyphenyl]-4-hydroxybenzamid [German] [ACD/IUPAC Name]
3,5-Dichloro-N-[5-(diethylsulfamoyl)-3-(dimethylamino)-2-methoxyphenyl]-4-hydroxybenzamide [ACD/IUPAC Name]
3,5-Dichloro-N-[5-(diéthylsulfamoyl)-3-(diméthylamino)-2-méthoxyphényl]-4-hydroxybenzamide [French] [ACD/IUPAC Name]
357330-77-9 [RN]
7F4TZ7XGMO
Benzamide, 3,5-dichloro-N-[5-[(diethylamino)sulfonyl]-3-(dimethylamino)-2-methoxyphenyl]-4-hydroxy- [ACD/Index Name]
JTC-017
3,5-dichloro-N-[5-(diethylsulfamoyl)-3-dimethylamino-2-methoxyphenyl]-4-hydroxybenzamide
3,5-dichloro-N-[5-(diethylsulfamoyl)-3-dimethylamino-2-methoxy-phenyl]-4-hydroxy-benzamide
Benzamide, 3,5-dichloro-N-(5-((diethylamino)sulfonyl)-3-(dimethylamino)-2-methoxyphenyl)-4-hydroxy-
More...

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: 1.610
Molar Refractivity: 121.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1401.85
ACD/KOC (pH 5.5): 4966.97
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 36.66
ACD/KOC (pH 7.4): 129.90
Polar Surface Area: 108 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 351.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-016  (Modified Grain method)
    Subcooled liquid VP: 2.36E-013 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):  1.353
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.617E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -17.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4018
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3915  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2995
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0801
 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):  3.15E-011 Pa (2.36E-013 mm Hg)
  Log Koa (Koawin est  ): 21.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E+004 
       Octanol/air (Koa) model:  1.2E+009 
   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 = 221.2062 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.580 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.997E+004
      Log Koc:  4.300 

 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 = 1.934 (BCF = 85.92)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.967E+016  hours   (1.236E+015 days)
    Half-Life from Model Lake : 3.237E+017  hours   (1.349E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       5.63e-007       1.16         1000       
   Water     4.11            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.5             3.89e+004    0          
     Persistence Time: 8.06e+003 hr

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