ChemSpider 2D Image | 2-Methoxyphenyl 2-acetamido-2-deoxy-4,6-O-isopropylidenehexopyranoside | C18H25NO7

2-Methoxyphenyl 2-acetamido-2-deoxy-4,6-O-isopropylidenehexopyranoside

  • Molecular FormulaC18H25NO7
  • Average mass367.394 Da
  • Monoisotopic mass367.163116 Da
  • ChemSpider ID2404687

More details:

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

2-Acétamido-2-désoxy-4,6-O-isopropylidènehexopyranoside de 2-méthoxyphényle [French] [ACD/IUPAC Name]
2-Methoxyphenyl 2-acetamido-2-deoxy-4,6-O-isopropylidenehexopyranoside [ACD/IUPAC Name]
2-Methoxyphenyl-2-acetamido-2-desoxy-4,6-O-isopropylidenhexopyranosid [German] [ACD/IUPAC Name]
Hexopyranoside, 2-methoxyphenyl 2-(acetylamino)-2-deoxy-4,6-O-(1-methylethylidene)- [ACD/Index Name]

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

BAS 05599132 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 581.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 305.6±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 92.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.38
ACD/KOC (pH 5.5): 100.18
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.38
ACD/KOC (pH 7.4): 100.18
Polar Surface Area: 95 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 284.7±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) =  1.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-013  (Modified Grain method)
    Subcooled liquid VP: 5.02E-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):  362.5
       log Kow used: 1.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.334E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -20.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0207
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1386  (months      )
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4858
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9717
 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):  6.69E-009 Pa (5.02E-011 mm Hg)
  Log Koa (Koawin est  ): 21.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  448 
       Octanol/air (Koa) model:  6.75E+008 
   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 =  99.9796 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.284 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    :  10
      Log Koc:  1.000 

 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 = 0.316 (BCF = 2.072)
       log Kow used: 1.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.034E+018  hours   (2.514E+017 days)
    Half-Life from Model Lake : 6.582E+019  hours   (2.743E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       4.67e-011       2.57         1000       
   Water     38.3            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.4e+003 hr

Click to predict properties on the Chemicalize site


Advertisement