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Search term: MF = 'C_{24}H_{34}N_{2}O_{9}'
ChemSpider 2D Image | 1-Isopropyl-4-(4-methoxybenzyl)-5-methyl-1H-pyrazol-3-yl 6-O-(ethoxycarbonyl)-beta-D-glucopyranoside | C24H34N2O9

1-Isopropyl-4-(4-methoxybenzyl)-5-methyl-1H-pyrazol-3-yl 6-O-(ethoxycarbonyl)-β-D-glucopyranoside

  • Molecular FormulaC24H34N2O9
  • Average mass494.535 Da
  • Monoisotopic mass494.226440 Da
  • ChemSpider ID8360597

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-Isopropyl-4-(4-methoxybenzyl)-5-methyl-1H-pyrazol-3-yl 6-O-(ethoxycarbonyl)-β-D-glucopyranoside [ACD/IUPAC Name]
1-Isopropyl-4-(4-methoxybenzyl)-5-methyl-1H-pyrazol-3-yl-6-O-(ethoxycarbonyl)-β-D-glucopyranosid [German] [ACD/IUPAC Name]
6-O-(Éthoxycarbonyl)-β-D-glucopyranoside de 1-isopropyl-4-(4-méthoxybenzyl)-5-méthyl-1H-pyrazol-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 4-[(4-methoxyphenyl)methyl]-5-methyl-1-(1-methylethyl)-1H-pyrazol-3-yl 6-O-(ethoxycarbonyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 649.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 346.5±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.06
ACD/KOC (pH 5.5): 388.13
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.06
ACD/KOC (pH 7.4): 388.20
Polar Surface Area: 142 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 365.7±7.0 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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-018  (Modified Grain method)
    Subcooled liquid VP: 7.81E-016 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):  0.7884
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  458.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -17.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.167
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0141
   Biowin2 (Non-Linear Model)     :   0.8265
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3116  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5300  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2469
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2230
 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):  1.04E-013 Pa (7.81E-016 mm Hg)
  Log Koa (Koawin est  ): 21.167
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+007 
       Octanol/air (Koa) model:  3.61E+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 = 127.7476 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 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    :  53.04
      Log Koc:  1.725 

 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 = 1.999 (BCF = 99.72)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.471E+016  hours   (1.029E+015 days)
    Half-Life from Model Lake : 2.695E+017  hours   (1.123E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.000845        2.01         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.845           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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