ChemSpider 2D Image | OT-730 | C25H36N2O8

OT-730

  • Molecular FormulaC25H36N2O8
  • Average mass492.562 Da
  • Monoisotopic mass492.247162 Da
  • ChemSpider ID9729757

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2S)-2-{[(1-Methylcyclopropyl)carbonyl]oxy}-3-({2-methyl-1-[(tetrahydro-3-furanylcarbonyl)amino]-2-propanyl}amino)propyl 4,5-dihydroxy-2-methylbenzoate [ACD/IUPAC Name]
(2S)-2-{[(1-Methylcyclopropyl)carbonyl]oxy}-3-({2-methyl-1-[(tetrahydro-3-furanylcarbonyl)amino]-2-propanyl}amino)propyl-4,5-dihydroxy-2-methylbenzoat [German] [ACD/IUPAC Name]
4,5-Dihydroxy-2-méthylbenzoate de (2S)-2-{[(1-méthylcyclopropyl)carbonyl]oxy}-3-({2-méthyl-1-[(tétrahydro-3-furanylcarbonyl)amino]-2-propanyl}amino)propyle [French] [ACD/IUPAC Name]
5WVS67PLAL
870809-51-1 [RN]
Benzoic acid, 4,5-dihydroxy-2-methyl-, (2S)-3-[[1,1-dimethyl-2-[[(tetrahydro-3-furanyl)carbonyl]amino]ethyl]amino]-2-[[(1-methylcyclopropyl)carbonyl]oxy]propyl ester [ACD/Index Name]
OT-730
UNII:5WVS67PLAL

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

Density: 1.3±0.1 g/cm3
Boiling Point: 714.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.2±3.0 kJ/mol
Flash Point: 386.2±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 126.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.99
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 26.57
ACD/KOC (pH 7.4): 279.22
Polar Surface Area: 143 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 387.8±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-016  (Modified Grain method)
    Subcooled liquid VP: 9.62E-014 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):  62.7
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.923E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -25.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7965
   Biowin2 (Non-Linear Model)     :   0.9705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9663  (months      )
   Biowin4 (Primary Survey Model) :   3.5379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6271
   Biowin6 (MITI Non-Linear Model):   0.1564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4249
 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):  1.28E-011 Pa (9.62E-014 mm Hg)
  Log Koa (Koawin est  ): 27.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+005 
       Octanol/air (Koa) model:  1.55E+015 
   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 = 141.6391 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.906 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.893E+004
      Log Koc:  4.277 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.358E-002  L/mol-sec
  Kb Half-Life at pH 8:     238.915  days   
  Kb Half-Life at pH 7:       6.541  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.830 (BCF = 0.1477)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.59E+024  hours   (1.496E+023 days)
    Half-Life from Model Lake : 3.916E+025  hours   (1.632E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       4.66e-014       1.81         1000       
   Water     23.8            1.44e+003    1000       
   Soil      76.1            2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.87e+003 hr

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