ChemSpider 2D Image | Sibutramine | C17H26ClN

Sibutramine

  • Molecular FormulaC17H26ClN
  • Average mass279.848 Da
  • Monoisotopic mass279.175385 Da
  • ChemSpider ID5021

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

1-(4-Chlorophenyl)-N,N-dimethyl-a-(2-methylpropyl)cyclobutane methanamine
1-[1-(4-Chlorophenyl)cyclobutyl]-N,N,3-trimethyl-1-butanamine [ACD/IUPAC Name]
1-[1-(4-Chlorophényl)cyclobutyl]-N,N,3-triméthyl-1-butanamine [French] [ACD/IUPAC Name]
1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
1-[1-(4-Chlorphenyl)cyclobutyl]-N,N,3-trimethyl-1-butanamin [German] [ACD/IUPAC Name]
1-[1-(4-Chlorphenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amin [German]
106650-56-0 [RN]
6124
Cyclobutanemethanamine, 1-(4-chlorophenyl)-N,N-dimethyl-α-(2-methylpropyl)- [ACD/Index Name]
Meridia [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C07247 [DBID]
DEA No. 1675 [DBID]
KBio2_002508 [DBID]
KBio2_005076 [DBID]
KBio2_007644 [DBID]
KBio3_001957 [DBID]
KBioGR_001653 [DBID]
KBioSS_002516 [DBID]
SPBio_001612 [DBID]
Spectrum_001961 [DBID]
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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: 342.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.6±3.0 kJ/mol
Flash Point: 161.0±23.2 °C
Index of Refraction: 1.530
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 3.98
ACD/KOC (pH 5.5): 12.57
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 27.52
ACD/KOC (pH 7.4): 87.00
Polar Surface Area: 3 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 271.3±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000114  (Modified Grain method)
    Subcooled liquid VP: 0.000488 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):  2.104
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.995E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -3.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0427
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9072  (months      )
   Biowin4 (Primary Survey Model) :   2.8372  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0897
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3410
 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):  0.0651 Pa (0.000488 mm Hg)
  Log Koa (Koawin est  ): 9.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E-005 
       Octanol/air (Koa) model:  0.000347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00166 
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  0.027 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7916 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.028E+005
      Log Koc:  5.012 

 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 = 3.709 (BCF = 5123)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  9.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      107.1  hours   (4.464 days)
    Half-Life from Model Lake :       1309  hours   (54.54 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.80  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0365          2.5          1000       
   Water     4.1             1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  53.3            1.3e+004     0          
     Persistence Time: 3.25e+003 hr




                    

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