ChemSpider 2D Image | (1S,5S)-1,5-Anhydro-1-(carboxymethyl)-2,3-dideoxy-5-{(E)-2-[(1S,2S,3R)-2-{(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methyl-1,4-hexadien-1-yl}-3-methylcyclopropyl]vinyl}-3-(me thylamino)-L-threo-pentitol | C29H45NO5

(1S,5S)-1,5-Anhydro-1-(carboxymethyl)-2,3-dideoxy-5-{(E)-2-[(1S,2S,3R)-2-{(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methyl-1,4-hexadien-1-yl}-3-methylcyclopropyl]vinyl}-3-(me thylamino)-L-threo-pentitol

  • Molecular FormulaC29H45NO5
  • Average mass487.671 Da
  • Monoisotopic mass487.329773 Da
  • ChemSpider ID10150313

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1S,5S)-1,5-Anhydro-1-(carboxymethyl)-2,3-dideoxy-5-{(E)-2-[(1S,2S,3R)-2-{(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methyl-1,4-hexadien-1-yl}-3-methylcyclopropyl]vinyl}-3-(me thylamino)-L-threo-pentitol [ACD/IUPAC Name]
(1S,5S)-1,5-Anhydro-1-(carboxymethyl)-2,3-didesoxy-5-{(E)-2-[(1S,2S,3R)-2-{(1E,3R,4E)-5-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]-3-methyl-1,4-hexadien-1-yl}-3-methylcyclopropyl]vinyl}-3-(m ethylamino)-L-threo-pentitol [German] [ACD/IUPAC Name]
(1S,5S)-1,5-Anhydro-1-(carboxyméthyl)-2,3-didésoxy-5-{(E)-2-[(1S,2S,3R)-2-{(1E,3R,4E)-5-[(2R,6R)-6-éthyl-5-méthyl-3,6-dihydro-2H-pyran-2-yl]-3-méthyl-1,4-hexadién-1-yl}-3-méthylcyclopropyl]vinyl}-3-(m éthylamino)-L-thréo-pentitol [French] [ACD/IUPAC Name]
L-gluco-Non-8-enonic acid, 3,7-anhydro-2,4,5,8,9-pentadeoxy-9-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-ethyl-3,6-dihydro-5-methyl-2H-pyran-2-yl]-3-methyl-1,4-hexadien-1-yl]-3-methylcyclopropyl]-5-(methy lamino)-, (8E)- [ACD/Index Name]
Ambruticin VS-4

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

Density: 1.1±0.1 g/cm3
Boiling Point: 613.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.5±6.0 kJ/mol
Flash Point: 325.1±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 139.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 8.13
ACD/KOC (pH 5.5): 30.04
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 8.36
ACD/KOC (pH 7.4): 30.89
Polar Surface Area: 88 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 436.8±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-019  (Modified Grain method)
    Subcooled liquid VP: 8.43E-016 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):  0.02678
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.587 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.757E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -15.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2059
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1210
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0990
 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):  1.12E-013 Pa (8.43E-016 mm Hg)
  Log Koa (Koawin est  ): 18.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+007 
       Octanol/air (Koa) model:  8.49E+005 
   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 = 458.1265 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 473.3265 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   16.810 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   16.270 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   112.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   126.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.734 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  2644
      Log Koc:  3.422 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.581E+014  hours   (1.075E+013 days)
    Half-Life from Model Lake : 2.815E+015  hours   (1.173E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00755         0.171        1000       
   Water     19.8            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.325           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site


Advertisement