ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[4-chloro-3-(4-methoxybenzyl)phenyl]-4-deoxy-4-ethyl-D-glucitol | C22H27ClO5

(1S)-1,5-Anhydro-1-[4-chloro-3-(4-methoxybenzyl)phenyl]-4-deoxy-4-ethyl-D-glucitol

  • Molecular FormulaC22H27ClO5
  • Average mass406.900 Da
  • Monoisotopic mass406.154694 Da
  • ChemSpider ID9821894

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S)-1,5-Anhydro-1-[4-chlor-3-(4-methoxybenzyl)phenyl]-4-desoxy-4-ethyl-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[4-chloro-3-(4-methoxybenzyl)phenyl]-4-deoxy-4-ethyl-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[4-chloro-3-(4-méthoxybenzyl)phényl]-4-désoxy-4-éthyl-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4-deoxy-4-ethyl-, (1S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 307.9±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 108.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 342.76
ACD/KOC (pH 5.5): 2270.64
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 342.76
ACD/KOC (pH 7.4): 2270.64
Polar Surface Area: 79 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 327.2±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-015  (Modified Grain method)
    Subcooled liquid VP: 5.44E-013 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):  7.586
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.124E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -12.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6868
   Biowin2 (Non-Linear Model)     :   0.1155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4825  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3294
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0468
 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):  7.25E-011 Pa (5.44E-013 mm Hg)
  Log Koa (Koawin est  ): 15.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E+004 
       Octanol/air (Koa) model:  1.49E+003 
   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 =  93.6902 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.370 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  697.2
      Log Koc:  2.843 

 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 = 0.961 (BCF = 9.143)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.923E+011  hours   (1.218E+010 days)
    Half-Life from Model Lake : 3.189E+012  hours   (1.329E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0447          2.74         1000       
   Water     15.3            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.348           8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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