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ChemSpider 2D Image | CL 1565A | C19H27O9P

CL 1565A

  • Molecular FormulaC19H27O9P
  • Average mass430.386 Da
  • Monoisotopic mass430.139282 Da
  • ChemSpider ID4940932

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-Trihydroxy-3-methyl-1-[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1,7,9,11-tridecatetraen-4-yl dihydrogen phosphate [ACD/IUPAC Name]
(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-Trihydroxy-3-methyl-1-[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1,7,9,11-tridecatetraen-4-yldihydrogenphosphat [German] [ACD/IUPAC Name]
(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-Trihydroxy-3-methyl-1-[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]trideca-1,7,9,11-tetraen-4-yl dihydrogen phosphate
2H-Pyran-2-one, 5,6-dihydro-6-[(1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-methyl-4-(phosphonooxy)-1,7,9,11-tridecatetraen-1-yl]-, (6S)- [ACD/Index Name]
87810-56-8 [RN]
87860-39-7 [RN]
Antibiotic CL 1565A
CL 1565A
Dihydrogénophosphate de (1E,3R,4R,6R,7Z,9Z,11E)-3,6,13-trihydroxy-3-méthyl-1-[(2S)-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1,7,9,11-tridécatétraén-4-yle [French] [ACD/IUPAC Name]
fostriecina [Spanish] [INN]
More...

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

CI 920 [DBID]
CI-920 [DBID]
NSC 339638 [DBID]
NSC-339638 [DBID]
PD 110161 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 737.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 122.9±6.0 kJ/mol
Flash Point: 400.1±35.7 °C
Index of Refraction: 1.624
Molar Refractivity: 107.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -1.10
ACD/LogD (pH 5.5): -4.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 164 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 73.7±3.0 dyne/cm
Molar Volume: 304.4±3.0 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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  1564
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2523e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.459E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -19.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8504
   Biowin2 (Non-Linear Model)     :   0.8159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2573
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2359
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 19.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  3.66E+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 = 441.4223 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 455.4823 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   17.446 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   16.908 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.539999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     8.677500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   218.864 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   190.174 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.32E+006
      Log Koc:  6.120 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.623E+017  hours   (2.343E+016 days)
    Half-Life from Model Lake : 6.135E+018  hours   (2.556E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.96e-010       0.502        1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

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