ChemSpider 2D Image | GR 218,231 | C24H33NO3S

GR 218,231

  • Molecular FormulaC24H33NO3S
  • Average mass415.589 Da
  • Monoisotopic mass415.218109 Da
  • ChemSpider ID4471556
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2R)-6-{[(4-Méthoxyphényl)sulfonyl]méthyl}-N,N-dipropyl-1,2,3,4-tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
(2R)-6-{[(4-Methoxyphenyl)sulfonyl]methyl}-N,N-dipropyl-1,2,3,4-tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
(2R)-6-{[(4-Methoxyphenyl)sulfonyl]methyl}-N,N-dipropyl-1,2,3,4-tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
(2R)-6-{[(4-methoxyphenyl)sulfonyl]methyl}-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
2-Naphthalenamine, 1,2,3,4-tetrahydro-6-[[(4-methoxyphenyl)sulfonyl]methyl]-N,N-dipropyl-, (2R)- [ACD/Index Name]
GR 218,231
(+)-(2R)-1,2,3,4-TETRAHYDRO-6-[[(4-METHOXYPHENYL)SULFONYL]METHYL]-N,N-DIPROPYL-2-NAPHTHALENAMINE
(2R)-6-[(4-methoxyphenyl)sulfonylmethyl]-N,N-dipropyl-1,2,3,4-tetrahydronaphthalen-2-amine
[(R)-6-(4-Methoxy-benzenesulfonylmethyl)-1,2,3,4-tetrahydro-naphthalen-2-yl]-dipropyl-amine
175442-95-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G9168_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 585.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.6±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 9.81
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 35.66
ACD/KOC (pH 7.4): 129.04
Polar Surface Area: 55 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 49.1±5.0 dyne/cm
Molar Volume: 358.0±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.7938
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47844 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.027E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -8.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4763
   Biowin2 (Non-Linear Model)     :   0.0538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9678  (months      )
   Biowin4 (Primary Survey Model) :   3.0373  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0425
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0924
 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):  1.61E-006 Pa (1.21E-008 mm Hg)
  Log Koa (Koawin est  ): 13.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86 
       Octanol/air (Koa) model:  4.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.4690 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.974 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.607E+005
      Log Koc:  5.820 

 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 = 3.355 (BCF = 2265)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.258E+006  hours   (2.191E+005 days)
    Half-Life from Model Lake : 5.736E+007  hours   (2.39E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.00895         0.548        1000       
   Water     6.76            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  36.6            1.3e+004     0          
     Persistence Time: 2.65e+003 hr




                    

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