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Search term: MF = 'C_{17}H_{21}NO_{8}'
ChemSpider 2D Image | Trimethyl 3-{[(benzyloxy)carbonyl]amino}-1,1,3-propanetricarboxylate | C17H21NO8

Trimethyl 3-{[(benzyloxy)carbonyl]amino}-1,1,3-propanetricarboxylate

  • Molecular FormulaC17H21NO8
  • Average mass367.350 Da
  • Monoisotopic mass367.126709 Da
  • ChemSpider ID489882

More details:

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

1,1,3-Propanetricarboxylic acid, 3-[[(phenylmethoxy)carbonyl]amino]-, trimethyl ester [ACD/Index Name]
3-{[(Benzyloxy)carbonyl]amino}-1,1,3-propanetricarboxylate de triméthyle [French] [ACD/IUPAC Name]
Trimethyl 3-{[(benzyloxy)carbonyl]amino}-1,1,3-propanetricarboxylate [ACD/IUPAC Name]
Trimethyl-3-{[(benzyloxy)carbonyl]amino}-1,1,3-propantricarboxylat [German] [ACD/IUPAC Name]
N-Benzyloxycarbonylglutamic acid, 4-methoxycarbonyl-, dimethyl ester
Trimethyl 3-([(benzyloxy)carbonyl]amino)-1,1,3-propanetricarboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.6±28.7 °C
Index of Refraction: 1.511
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.43
ACD/KOC (pH 5.5): 542.85
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.40
ACD/KOC (pH 7.4): 542.51
Polar Surface Area: 117 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 294.3±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.84E-007  (Modified Grain method)
    Subcooled liquid VP: 4.81E-006 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):  200.8
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1915.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.647E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -12.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3028
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7833  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2031  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5417
   Biowin6 (MITI Non-Linear Model):   0.6088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5409
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000641 Pa (4.81E-006 mm Hg)
  Log Koa (Koawin est  ): 14.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00468 
       Octanol/air (Koa) model:  75.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8713 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.459 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2892
      Log Koc:  3.461 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.247E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.516  years  
  Kb Half-Life at pH 7:      35.158  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.548 (BCF = 3.53)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.37E+011  hours   (1.404E+010 days)
    Half-Life from Model Lake : 3.676E+012  hours   (1.532E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       8.09e-008       12.9         1000       
   Water     27.5            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 666 hr

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