ChemSpider 2D Image | 5-(Dimethylamino)-N-[(2S)-5-[(E)-(hydrazinomethylene)amino]-1-(4-methyl-1-piperidinyl)-1-oxo-2-pentanyl]-1-naphthalenesulfonamide | C24H36N6O3S

5-(Dimethylamino)-N-[(2S)-5-[(E)-(hydrazinomethylene)amino]-1-(4-methyl-1-piperidinyl)-1-oxo-2-pentanyl]-1-naphthalenesulfonamide

  • Molecular FormulaC24H36N6O3S
  • Average mass488.646 Da
  • Monoisotopic mass488.256958 Da
  • ChemSpider ID159795

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

5-(Dimethylamino)-N-[(2S)-5-[(E)-(hydrazinomethylen)amino]-1-(4-methyl-1-piperidinyl)-1-oxo-2-pentanyl]-1-naphthalinsulfonamid [German] [ACD/IUPAC Name]
5-(Diméthylamino)-N-[(2S)-5-[(E)-(hydrazinométhylène)amino]-1-(4-méthyl-1-pipéridinyl)-1-oxo-2-pentanyl]-1-naphtalènesulfonamide [French] [ACD/IUPAC Name]
5-(Dimethylamino)-N-[(2S)-5-[(E)-(hydrazinomethylene)amino]-1-(4-methyl-1-piperidinyl)-1-oxo-2-pentanyl]-1-naphthalenesulfonamide [ACD/IUPAC Name]
Methanimidic acid, N''-[(4S)-4-[[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]amino]-5-(4-methyl-1-piperidinyl)-5-oxopentyl]-, hydrazide [ACD/Index Name]
4-Methyl-1-(N(2)-(5,6-dimethylaminonaphthalene)-1-sulfonyl-L-arginyl)piperidine
4-Methyl-1-(N(2)-(5-dimethylaminonaphthalene)-1-sulfonyl-L-arginyl)piperidine
77787-46-3 [RN]
N-amino-N'-[(4S)-4-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-5-(4-methylpiperidin-1-yl)-5-oxopentyl]methanimidamide

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

TI 189 [DBID]
TI-189 [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: 700.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.5±3.0 kJ/mol
Flash Point: 377.2±35.7 °C
Index of Refraction: 1.625
Molar Refractivity: 134.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 3.75
ACD/KOC (pH 5.5): 32.58
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 81.06
ACD/KOC (pH 7.4): 703.97
Polar Surface Area: 129 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 380.4±7.0 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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-015  (Modified Grain method)
    Subcooled liquid VP: 2.32E-012 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):  56.47
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.382E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -19.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5198
   Biowin2 (Non-Linear Model)     :   0.0304
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8103  (months      )
   Biowin4 (Primary Survey Model) :   3.0602  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8840
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3123
 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):  3.09E-010 Pa (2.32E-012 mm Hg)
  Log Koa (Koawin est  ): 20.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E+003 
       Octanol/air (Koa) model:  7.53E+007 
   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 = 219.0118 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 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    :  6.348E+006
      Log Koc:  6.803 

 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 = 0.360 (BCF = 2.292)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.776E+017  hours   (2.823E+016 days)
    Half-Life from Model Lake : 7.392E+018  hours   (3.08E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.45e-008       1.17         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

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