ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[(2E,4E,6E)-2,4,6-decatrien-2-yl]-4-deoxy-2-O-glycyl-4-methyl-3-O-methyl-D-arabinitol | C19H31NO4

(1S)-1,5-Anhydro-1-[(2E,4E,6E)-2,4,6-decatrien-2-yl]-4-deoxy-2-O-glycyl-4-methyl-3-O-methyl-D-arabinitol

  • Molecular FormulaC19H31NO4
  • Average mass337.454 Da
  • Monoisotopic mass337.225311 Da
  • ChemSpider ID4943803
  • 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

(1S)-1,5-Anhydro-1-[(2E,4E,6E)-2,4,6-decatrien-2-yl]-4-deoxy-2-O-glycyl-4-methyl-3-O-methyl-D-arabinitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(2E,4E,6E)-2,4,6-decatrien-2-yl]-4-desoxy-2-O-glycyl-4-methyl-3-O-methyl-D-arabinitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[(2E,4E,6E)-2,4,6-décatrién-2-yl]-4-désoxy-2-O-glycyl-4-méthyl-3-O-méthyl-D-arabinitol [French] [ACD/IUPAC Name]
D-gluco-Heptitol, 3,7-anhydro-1,2,6-trideoxy-6-methyl-5-O-methyl-2-[(2E,4E)-2,4-octadien-1-ylidene]-, 4-(2-aminoacetate) [ACD/Index Name]
(2S,3S,4R,5R)-2-[(2E,4E,6E)-DECA-2,4,6-TRIEN-2-YL]-4-METHOXY-5-METHYLOXAN-3-YL 2-AMINOACETATE
135357-96-9 [RN]
Glycine, tetrahydro-4-methoxy-5-methyl-2-(1-methyl-1,3,5-nonatrienyl)-2H-pyran-3-yl ester, (2S-(2α(1E,3E,5E),3β,4α,5α))-
Restricticin
Ro 09-1470

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

Density: 1.0±0.1 g/cm3
Boiling Point: 435.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 123.8±25.0 °C
Index of Refraction: 1.507
Molar Refractivity: 96.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 4.37
ACD/KOC (pH 5.5): 33.26
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 129.79
ACD/KOC (pH 7.4): 988.93
Polar Surface Area: 71 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 323.7±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-007  (Modified Grain method)
    Subcooled liquid VP: 4.97E-006 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):  125.6
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2184.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -8.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3286
   Biowin2 (Non-Linear Model)     :   0.1667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8991  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8827  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3385
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2172
 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):  0.000663 Pa (4.97E-006 mm Hg)
  Log Koa (Koawin est  ): 11.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00453 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.266 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.2455 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 295.7055 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.625 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.043 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.791248 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    47.433 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    46.670 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  631.1
      Log Koc:  2.800 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.594E-002  L/mol-sec
  Kb Half-Life at pH 8:     223.194  days   
  Kb Half-Life at pH 7:       6.111  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.804 (BCF = 63.61)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.397E+007  hours   (5.82E+005 days)
    Half-Life from Model Lake : 1.524E+008  hours   (6.349E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.00155         0.418        1000       
   Water     16.7            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.451           3.24e+003    0          
     Persistence Time: 761 hr




                    

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