ChemSpider 2D Image | 2BSX67J222 | C25H43NO7

2BSX67J222

  • Molecular FormulaC25H43NO7
  • Average mass469.611 Da
  • Monoisotopic mass469.303955 Da
  • ChemSpider ID4445263
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres


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(12R)-10-Deoxy-12-hydroxymethymycin
(3R,4S,5S,7R,9E,11R,12S)-12-[(1R)-1-Hydroxyethyl]-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl 3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranoside [ACD/IUPAC Name]
(3R,4S,5S,7R,9E,11R,12S)-12-[(1R)-1-Hydroxyethyl]-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl-3,4,6-tridesoxy-3-(dimethylamino)-β-D-xylo-hexopyranosid [German] [ACD/IUPAC Name]
2BSX67J222
3,4,6-Tridésoxy-3-(diméthylamino)-β-D-xylo-hexopyranoside de (3R,4S,5S,7R,9E,11R,12S)-12-[(1R)-1-hydroxyéthyl]-3,5,7,11-tétraméthyl-2,8-dioxooxacyclododéc-9-én-4-yle [French] [ACD/IUPAC Name]
497-73-4 [RN]
neo-Methymycin
Neomethymycin
Oxacyclododec-9-ene-2,8-dione, 12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-4-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (3R,4S,5S,7R,9E,11R,12S)- [ACD/Index Name]
(3R,4S,5S,7R,9E,11R,12S)-4-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C11995 [DBID]
  • Miscellaneous
    • Chemical Class:

      A twelve-membered macrolide antibiotic that is biosynthesised by <ital>Streptomyces venezuelae</ital>. ChEBI CHEBI:29656

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

Density: 1.1±0.1 g/cm3
Boiling Point: 627.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.5±6.0 kJ/mol
Flash Point: 333.5±31.5 °C
Index of Refraction: 1.520
Molar Refractivity: 125.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.17
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 4.14
ACD/KOC (pH 7.4): 59.69
Polar Surface Area: 106 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 413.8±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-015  (Modified Grain method)
    MP  (exp database):  157 deg C
    Subcooled liquid VP: 4.87E-014 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):  56.23
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6348.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.74E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.385E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -17.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1225
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1458
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5028
 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):  6.49E-012 Pa (4.87E-014 mm Hg)
  Log Koa (Koawin est  ): 20.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.62E+005 
       Octanol/air (Koa) model:  5.25E+007 
   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 = 226.4895 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 1.380 (BCF = 23.99)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.74E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.21E+016  hours   (9.21E+014 days)
    Half-Life from Model Lake : 2.411E+017  hours   (1.005E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       9.54e-007       1.08         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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