ChemSpider 2D Image | (R)-(+)-Desmethylsibutramine | C16H24ClN

(R)-(+)-Desmethylsibutramine

  • Molecular FormulaC16H24ClN
  • Average mass265.822 Da
  • Monoisotopic mass265.159729 Da
  • ChemSpider ID8011738
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(R)-(+)-Desmethylsibutramine
(1R)-1-[1-(4-Chlorophenyl)cyclobutyl]-N,3-dimethyl-1-butanamine [ACD/IUPAC Name]
(1R)-1-[1-(4-Chlorophényl)cyclobutyl]-N,3-diméthyl-1-butanamine [French] [ACD/IUPAC Name]
(1R)-1-[1-(4-Chlorphenyl)cyclobutyl]-N,3-dimethyl-1-butanamin [German] [ACD/IUPAC Name]
(αR)-1-(4-Chlorophenyl)-N-methyl-α-(2-methylpropyl)cyclobutanemethanamine
(R)-desmethylsibutramine
229639-54-7 [RN]
582AD39BNC
Cyclobutanemethanamine, 1-(4-chlorophenyl)-N-methyl-α-(2-methylpropyl)-, (αR)- [ACD/Index Name]
Desmethylsibutramine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 339.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.0±23.2 °C
Index of Refraction: 1.529
Molar Refractivity: 79.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 1.87
ACD/KOC (pH 5.5): 7.17
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 2.98
ACD/KOC (pH 7.4): 11.45
Polar Surface Area: 12 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 256.4±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000116  (Modified Grain method)
    Subcooled liquid VP: 0.000525 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):  3.83
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -3.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4085
   Biowin2 (Non-Linear Model)     :   0.0325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2174  (months      )
   Biowin4 (Primary Survey Model) :   3.1887  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0697
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0093
 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):  0.07 Pa (0.000525 mm Hg)
  Log Koa (Koawin est  ): 9.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-005 
       Octanol/air (Koa) model:  0.00047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00155 
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  0.0362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5268 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00248 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.668E+004
      Log Koc:  4.938 

 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 = 3.547 (BCF = 3523)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      227.3  hours   (9.472 days)
    Half-Life from Model Lake :       2617  hours   (109 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.042           2.61         1000       
   Water     5.29            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  47.1            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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