ChemSpider 2D Image | Holacurtine | C29H49NO5

Holacurtine

  • Molecular FormulaC29H49NO5
  • Average mass491.703 Da
  • Monoisotopic mass491.361084 Da
  • ChemSpider ID8566370

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3β,5α,14β)-14-Hydroxy-20-oxopregnan-3-yl 2,4,6-trideoxy-3-O-methyl-4-(methylamino)-β-D-ribo-hexopyranoside [ACD/IUPAC Name]
(3β,5α,14β)-14-Hydroxy-20-oxopregnan-3-yl-2,4,6-tridesoxy-3-O-methyl-4-(methylamino)-β-D-ribo-hexopyranosid [German] [ACD/IUPAC Name]
2,4,6-Tridésoxy-3-O-méthyl-4-(méthylamino)-β-D-ribo-hexopyranoside de (3β,5α,14β)-14-hydroxy-20-oxoprégnan-3-yle [French] [ACD/IUPAC Name]
Holacurtine
Pregnan-20-one, 14-hydroxy-3-[[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-β-D-ribo-hexopyranosyl]oxy]-, (3β,5α,14β)- [ACD/Index Name]
17934-63-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464788/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 583.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.1±6.0 kJ/mol
Flash Point: 306.5±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 136.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.03
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 14.89
ACD/KOC (pH 7.4): 100.25
Polar Surface Area: 77 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 435.6±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.84E-011 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):  12.6
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4519.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.265E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -15.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9198
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4521  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6698  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0807
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4755
 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):  2.45E-009 Pa (1.84E-011 mm Hg)
  Log Koa (Koawin est  ): 19.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+003 
       Octanol/air (Koa) model:  3.4E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.9785 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  421.6
      Log Koc:  2.625 

 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 = 1.839 (BCF = 68.97)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.688E+014  hours   (1.537E+013 days)
    Half-Life from Model Lake : 4.024E+015  hours   (1.677E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       4.82e-007       1.36         1000       
   Water     5.38            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.336           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

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