ChemSpider 2D Image | (+)-butaclamol | C25H31NO

(+)-butaclamol

  • Molecular FormulaC25H31NO
  • Average mass361.520 Da
  • Monoisotopic mass361.240570 Da
  • ChemSpider ID34364
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(+)-butaclamol
(±)-3a-tert-Butyl-2,3,4,4ab-8,9,13ba,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol
(3S,4aS,13bS)-3-(2-Methyl-2-propanyl)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isochinolin-3-ol [German] [ACD/IUPAC Name]
(3S,4aS,13bS)-3-(2-Méthyl-2-propanyl)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoléin-3-ol [French] [ACD/IUPAC Name]
(3S,4aS,13bS)-3-(2-Methyl-2-propanyl)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol [ACD/IUPAC Name]
(3S,4aS,13bS)-3-tert-Butyl-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol
1H-Benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol, 3-(1,1-dimethylethyl)-2,3,4,4a,8,9,13b,14-octahydro-, (3S,4aS,13bS)- [ACD/Index Name]
36504-93-5 [RN]
36504-94-6 [RN]
(-)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[4,5]cyclohepta[de]pyrido[2,1-a]isoquinolin-3-ol(butaclamol)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AY 23028 [DBID]
nchembio873-comp4 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 239.9±25.4 °C
Index of Refraction: 1.634
Molar Refractivity: 110.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.63
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 43.57
ACD/KOC (pH 5.5): 114.56
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 2198.87
ACD/KOC (pH 7.4): 5782.13
Polar Surface Area: 23 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 310.3±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) =  5.50
    Log Kow (Exper. database match) =  5.20
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-011  (Modified Grain method)
    Subcooled liquid VP: 3.36E-009 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):  0.1511
       log Kow used: 5.20 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34905 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (exp database)
  Log Kaw used:  -9.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1663
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4966  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5257  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3062
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5859
 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):  4.48E-007 Pa (3.36E-009 mm Hg)
  Log Koa (Koawin est  ): 14.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7 
       Octanol/air (Koa) model:  131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2793 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.769E+005
      Log Koc:  5.576 

 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 = 3.304 (BCF = 2014)
       log Kow used: 5.20 (expkow database)

 Volatilization from Water:
    Henry LC:  7.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.527E+008  hours   (6.363E+006 days)
    Half-Life from Model Lake : 1.666E+009  hours   (6.941E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.00287         3.08         1000       
   Water     2.7             4.32e+003    1000       
   Soil      77.1            8.64e+003    1000       
   Sediment  20.2            3.89e+004    0          
     Persistence Time: 9.3e+003 hr




                    

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