ChemSpider 2D Image | (6S)-1,6:2,5-Dianhydro-2-(carboxymethyl)-3,4-dideoxy-6-(5-hydroxy-4,8-dimethyl-7-nonen-1-yl)-6-methyl-D-erythro-hexitol | C20H34O5

(6S)-1,6:2,5-Dianhydro-2-(carboxymethyl)-3,4-dideoxy-6-(5-hydroxy-4,8-dimethyl-7-nonen-1-yl)-6-methyl-D-erythro-hexitol

  • Molecular FormulaC20H34O5
  • Average mass354.481 Da
  • Monoisotopic mass354.240631 Da
  • ChemSpider ID8536244

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(6S)-1,6:2,5-Dianhydro-2-(carboxymethyl)-3,4-dideoxy-6-(5-hydroxy-4,8-dimethyl-7-nonen-1-yl)-6-methyl-D-erythro-hexitol [ACD/IUPAC Name]
(6S)-1,6:2,5-Dianhydro-2-(carboxymethyl)-3,4-didesoxy-6-(5-hydroxy-4,8-dimethyl-7-nonen-1-yl)-6-methyl-D-erythro-hexitol [German] [ACD/IUPAC Name]
(6S)-1,6:2,5-Dianhydro-2-(carboxyméthyl)-3,4-didésoxy-6-(5-hydroxy-4,8-diméthyl-7-nonén-1-yl)-6-méthyl-D-érythro-hexitol [French] [ACD/IUPAC Name]
D-ribo-Heptitol, 1,6:2,5-dianhydro-2-C-(carboxymethyl)-3,4,7-trideoxy-6-C-(5-hydroxy-4,8-dimethyl-7-nonen-1-yl)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 496.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 167.4±16.7 °C
Index of Refraction: 1.501
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 30.83
ACD/KOC (pH 5.5): 219.17
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.45
Polar Surface Area: 76 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 328.2±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 5.56E-009 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):  27.65
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  498.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-015  atm-m3/mole
   Group Method:   2.23E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.856E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -12.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2524
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3632
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9415
 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):  7.41E-007 Pa (5.56E-009 mm Hg)
  Log Koa (Koawin est  ): 16.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05 
       Octanol/air (Koa) model:  5.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.1541 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.53
      Log Koc:  1.022 

 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: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.699E+011  hours   (7.077E+009 days)
    Half-Life from Model Lake : 1.853E+012  hours   (7.721E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       9.56e-006       0.451        1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.58            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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