ChemSpider 2D Image | (R)-4-[[4-(Dimethylamino)-1-(phenylthio)butan-2-yl]amino]-3-nitrobenzenesulfonamide | C18H24N4O4S2

(R)-4-[[4-(Dimethylamino)-1-(phenylthio)butan-2-yl]amino]-3-nitrobenzenesulfonamide

  • Molecular FormulaC18H24N4O4S2
  • Average mass424.538 Da
  • Monoisotopic mass424.123901 Da
  • ChemSpider ID9677556

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-4-[[4-(Dimethylamino)-1-(phenylthio)butan-2-yl]amino]-3-nitrobenzenesulfonamide
4-{[(2R)-4-(Dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrobenzenesulfonamide [ACD/IUPAC Name]
4-{[(2R)-4-(Diméthylamino)-1-(phénylsulfanyl)-2-butanyl]amino}-3-nitrobenzènesulfonamide [French] [ACD/IUPAC Name]
4-{[(2R)-4-(Dimethylamino)-1-(phenylsulfanyl)-2-butanyl]amino}-3-nitrobenzolsulfonamid [German] [ACD/IUPAC Name]
406233-35-0 [RN]
Benzenesulfonamide, 4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitro- [ACD/Index Name]
(R)-4-((4-(Dimethylamino)-1-(phenylthio)butan-2-yl)amino)-3-nitrobenzenesulfonamide
(R)-4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrobenzenesulfonamide
4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
4-[[(R)-3-Dimethylamino-1-[(phenylsulfanyl)methyl]propyl]amino]-3-nitrobenzenesulfonamide
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: 636.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 338.9±34.3 °C
    Index of Refraction: 1.649
    Molar Refractivity: 113.2±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 0.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.30
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 2.02
    ACD/KOC (pH 7.4): 16.20
    Polar Surface Area: 155 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 66.6±5.0 dyne/cm
    Molar Volume: 310.7±5.0 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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-012  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  95.83
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -14.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0705
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7237  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7354  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8168
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5229
 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):  6.61E-008 Pa (4.96E-010 mm Hg)
  Log Koa (Koawin est  ): 17.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.4 
       Octanol/air (Koa) model:  4.93E+004 
   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 = 130.5938 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.983 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    :  6.565E+004
      Log Koc:  4.817 

 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 = 1.428 (BCF = 26.77)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  7E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.723E+013  hours   (7.181E+011 days)
    Half-Life from Model Lake :  1.88E+014  hours   (7.833E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       4.93e-007       1.97         1000       
   Water     8.84            4.32e+003    1000       
   Soil      91              8.64e+003    1000       
   Sediment  0.139           3.89e+004    0          
     Persistence Time: 5.69e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement