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Search term: MF = 'C_{23}H_{21}NO_{2}'
ChemSpider 2D Image | methyl (R)-1-tritylaziridine-2-carboxylate | C23H21NO2

methyl (R)-1-tritylaziridine-2-carboxylate

  • Molecular FormulaC23H21NO2
  • Average mass343.418 Da
  • Monoisotopic mass343.157227 Da
  • ChemSpider ID9101201

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2R)-1-Trityl-2-aziridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
160233-42-1 [RN]
2-Aziridinecarboxylic acid, 1-(triphenylmethyl)-, methyl ester, (2R)- [ACD/Index Name]
Methyl (2R)-1-trityl-2-aziridinecarboxylate [ACD/IUPAC Name]
methyl (R)-1-tritylaziridine-2-carboxylate
Methyl-(2R)-1-trityl-2-aziridincarboxylat [German] [ACD/IUPAC Name]
(R)-1-Trityl-aziridine-2-carboxylic acid methyl ester
(R)-Methyl 1-tritylaziridine-2-carboxylate
97%
methyl (2R)-1-(triphenylmethyl)aziridine-2-carboxylate
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 430.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 133.3±19.6 °C
    Index of Refraction: 1.623
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 889.91
    ACD/KOC (pH 5.5): 4493.65
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 890.95
    ACD/KOC (pH 7.4): 4498.87
    Polar Surface Area: 29 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 287.3±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-008  (Modified Grain method)
    Subcooled liquid VP: 7.35E-007 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):  28.95
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.278E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -7.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7533
   Biowin2 (Non-Linear Model)     :   0.9750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1796  (months      )
   Biowin4 (Primary Survey Model) :   3.1544  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1728
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3382
 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):  9.8E-005 Pa (7.35E-007 mm Hg)
  Log Koa (Koawin est  ): 11.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0306 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.525 
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4562 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.618 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.461E+005
      Log Koc:  5.737 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.346 (BCF = 221.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.699E+006  hours   (1.125E+005 days)
    Half-Life from Model Lake : 2.944E+007  hours   (1.227E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.00449         13.2         1000       
   Water     8.61            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.34            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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