ChemSpider 2D Image | risotilide | C15H27N3O4S2

risotilide

  • Molecular FormulaC15H27N3O4S2
  • Average mass377.523 Da
  • Monoisotopic mass377.144287 Da
  • ChemSpider ID54677

More details:

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

120688-08-6 [RN]
Benzenesulfonamide, N-(1-methylethyl)-N-[2-[(1-methylethyl)amino]ethyl]-4-[(methylsulfonyl)amino]- [ACD/Index Name]
N-(1-Methylethyl)-N-(2-((1-methylethyl)amino)ethyl)-4-((methylsulfonyl)amino)benzenesulfonamide
N-(1-Methylethyl)-N-[2-[(1-methylethyl)amino]ethyl]-4-[(methylsulfonyl)amino]benzenesulfonamide
N-Isopropyl-N-[2-(isopropylamino)ethyl]-4-[(methylsulfonyl)amino]benzenesulfonamide [ACD/IUPAC Name]
N-Isopropyl-N-[2-(isopropylamino)éthyl]-4-[(méthylsulfonyl)amino]benzènesulfonamide [French] [ACD/IUPAC Name]
N-Isopropyl-N-[2-(isopropylamino)ethyl]-4-[(methylsulfonyl)amino]benzolsulfonamid [German] [ACD/IUPAC Name]
risotilida [Spanish] [INN]
risotilide [INN]
risotilide [French] [INN]
More...

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

46Z36VJE7H [DBID]
6531 [DBID]
UNII:46Z36VJE7H [DBID]
UNII-46Z36VJE7H [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: 510.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.6±32.9 °C
Index of Refraction: 1.552
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.05
Polar Surface Area: 112 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 304.1±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-010  (Modified Grain method)
    Subcooled liquid VP: 3.46E-008 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):  2053
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7568.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.928E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -10.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7216
   Biowin2 (Non-Linear Model)     :   0.2241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3893  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3453
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0459
 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):  4.61E-006 Pa (3.46E-008 mm Hg)
  Log Koa (Koawin est  ): 12.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.65 
       Octanol/air (Koa) model:  0.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3021 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2302
      Log Koc:  3.362 

 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 = 0.490 (BCF = 3.093)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.775E+009  hours   (1.156E+008 days)
    Half-Life from Model Lake : 3.027E+010  hours   (1.261E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.000169        1.96         1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

Click to predict properties on the Chemicalize site


Advertisement