ChemSpider 2D Image | MFCD02669414 | C21H18ClNO6

MFCD02669414

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID851246

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-Chlor-4-methyl-2-oxo-2H-chromen-7-yl-N-[(benzyloxy)carbonyl]-L-alaninat [German] [ACD/IUPAC Name]
3-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
3-Chloro-4-methyl-2-oxo-2H-chromen-7-yl N-[(benzyloxy)carbonyl]-L-alaninate [ACD/IUPAC Name]
L-Alanine, N-[(phenylmethoxy)carbonyl]-, 3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
MFCD02669414
N-[(Benzyloxy)carbonyl]-L-alaninate de 3-chloro-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
(S)-3-chloro-4-methyl-2-oxo-2H-chromen-7-yl 2-(((benzyloxy)carbonyl)amino)propanoate
2-Benzyloxycarbonylamino-propionic acid 3-chloro-4-methyl-2-oxo-2H-chromen-7-yl ester
2-BENZYLOXYCARBONYLAMINO-PROPIONIC ACID 3-CL-4-ME-2-OXO-2H-CHROMEN-7-YL ESTER
313062-83-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00627850 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 616.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.4±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 104.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 547.32
ACD/KOC (pH 5.5): 3174.19
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 547.09
ACD/KOC (pH 7.4): 3172.89
Polar Surface Area: 91 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 299.1±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-010  (Modified Grain method)
    Subcooled liquid VP: 9.82E-009 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):  0.3737
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5986 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.640E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -11.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9942
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8036  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0803
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2875
 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):  1.31E-006 Pa (9.82E-009 mm Hg)
  Log Koa (Koawin est  ): 15.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29 
       Octanol/air (Koa) model:  745 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8769 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.951950 E-17 cm3/molecule-sec
      Half-Life =     0.587 Days (at 7E11 mol/cm3)
      Half-Life =     14.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.655E+004
      Log Koc:  4.219 

 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 = 2.740 (BCF = 549.3)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.016E+009  hours   (2.09E+008 days)
    Half-Life from Model Lake : 5.472E+010  hours   (2.28E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.000205        5.69         1000       
   Water     10.1            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  7.07            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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