ChemSpider 2D Image | cyclobuxine D | C25H42N2O

cyclobuxine D

  • Molecular FormulaC25H42N2O
  • Average mass386.614 Da
  • Monoisotopic mass386.329712 Da
  • ChemSpider ID228595
  • defined stereocentres - 10 of 10 defined stereocentres


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(3β,5α,9β,16α,20S)-14-Methyl-3,20-bis(methylamino)-4-methylen-9,19-cyclopregnan-16-ol [German] [ACD/IUPAC Name]
(3β,5α,9β,16α,20S)-14-Methyl-3,20-bis(methylamino)-4-methylene-9,19-cyclopregnan-16-ol [ACD/IUPAC Name]
(3β,5α,9β,16α,20S)-14-Méthyl-3,20-bis(méthylamino)-4-méthylène-9,19-cycloprégnan-16-ol [French] [ACD/IUPAC Name]
(3β,5α,9β,16α,20S)-14-methyl-3,20-bis(methylamino)-4-methylidene-9,19-cyclopregnan-16-ol
14-methyl-3b,20a-bis(methylamino)-4-methylene-9,19-cyclo-5a,9b-pregnan-16a-ol
2241-90-9 [RN]
9,19-Cyclopregnan-16-ol, 14-methyl-3,20-bis(methylamino)-4-methylene-, (3β,5α,9β,16α,20S)- [ACD/Index Name]
cyclobuxine D
9, 19-Cyclopregnan-16-ol, 14-methyl-3, 20-bis (methylamino)-4-methylene-, (3β,5α,16α, 20S)-
9,19-Cyclo-5α, 9β-pregnan-16α-ol, 14-methyl-3β, 20α-bis (methylamino)-4-methylene-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RP83EW60V2 [DBID]
C10797 [DBID]
NSC91720 [DBID]
UNII:RP83EW60V2 [DBID]
UNII-RP83EW60V2 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 494.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.7±6.0 kJ/mol
Flash Point: 53.5±17.9 °C
Index of Refraction: 1.562
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 44 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 357.5±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):  440.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-010  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  1.202
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.555 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -10.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2942
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7051  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8922  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2439
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4871
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 15.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  1.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.0484 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.253E+005
      Log Koc:  5.629 

 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 = 2263)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+009  hours   (4.657E+007 days)
    Half-Life from Model Lake : 1.219E+010  hours   (5.08E+008 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       0.00013         1.01         1000       
   Water     2.43            4.32e+003    1000       
   Soil      76.5            8.64e+003    1000       
   Sediment  21.1            3.89e+004    0          
     Persistence Time: 1.02e+004 hr




                    

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