ChemSpider 2D Image | N-{4-[(1S)-1-Hydroxy-2-({[(2R)-1-oxo-1,2,3,4-tetrahydro-2-naphthalenyl]methyl}amino)ethyl]phenyl}methanesulfonamide | C20H24N2O4S

N-{4-[(1S)-1-Hydroxy-2-({[(2R)-1-oxo-1,2,3,4-tetrahydro-2-naphthalenyl]methyl}amino)ethyl]phenyl}methanesulfonamide

  • Molecular FormulaC20H24N2O4S
  • Average mass388.481 Da
  • Monoisotopic mass388.145691 Da
  • ChemSpider ID169586

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Methanesulfonamide, N-[4-[(1S)-1-hydroxy-2-[[[(2R)-1,2,3,4-tetrahydro-1-oxo-2-naphthalenyl]methyl]amino]ethyl]phenyl]- [ACD/Index Name]
N-{4-[(1S)-1-Hydroxy-2-({[(2R)-1-oxo-1,2,3,4-tétrahydro-2-naphtalényl]méthyl}amino)éthyl]phényl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{4-[(1S)-1-Hydroxy-2-({[(2R)-1-oxo-1,2,3,4-tetrahydro-2-naphthalenyl]methyl}amino)ethyl]phenyl}methanesulfonamide [ACD/IUPAC Name]
N-{4-[(1S)-1-Hydroxy-2-({[(2R)-1-oxo-1,2,3,4-tetrahydro-2-naphthalinyl]methyl}amino)ethyl]phenyl}methansulfonamid [German] [ACD/IUPAC Name]
1045U85
129314-29-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 613.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 325.1±34.3 °C
Index of Refraction: 1.624
Molar Refractivity: 104.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.89
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 29.49
Polar Surface Area: 104 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 295.1±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-014  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  1446
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20440 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.338E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -16.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9367
   Biowin2 (Non-Linear Model)     :   0.4611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4277  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0003
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2061
 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):  4.19E-010 Pa (3.14E-012 mm Hg)
  Log Koa (Koawin est  ): 17.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.17E+003 
       Octanol/air (Koa) model:  1.67E+005 
   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 = 180.6933 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 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    :  567.7
      Log Koc:  2.754 

 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 = -0.923 (BCF = 0.1194)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.168E+014  hours   (2.987E+013 days)
    Half-Life from Model Lake : 7.819E+015  hours   (3.258E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       7.91e-006       1.42         1000       
   Water     29.9            900          1000       
   Soil      70              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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