ChemSpider 2D Image | N-[(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]-beta-alanine | C21H21NO6

N-[(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]-β-alanine

  • Molecular FormulaC21H21NO6
  • Average mass383.395 Da
  • Monoisotopic mass383.136902 Da
  • ChemSpider ID1388412

More details:






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

N-[(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]-β-alanin [German] [ACD/IUPAC Name]
N-[(4-Methyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]-β-alanine [ACD/IUPAC Name]
N-[2-(4-Méthyl-2-oxo-6,7,8,9-tétrahydro-2H-[1]benzofuro[3,2-g]chromén-3-yl)acétyl]-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-[2-(6,7,8,9-tetrahydro-4-methyl-2-oxo-2H-benzofuro[3,2-g]-1-benzopyran-3-yl)acetyl]- [ACD/Index Name]
3-(2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-2H-benzofuro[3,2-g]chromen-3-yl)acetamido)propanoic acid
3-[[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
3-[2-(4-methyl-2-oxo-6,7,8,9-tetrahydrobenzo[1,2-d]chromeno[7,6-b]furan-3-yl)acetylamino]propanoic acid
3-[2-(6-Methyl-8-oxo-1,2,3,4-tetrahydro-8H-9,11-dioxa-benzo[b]fluoren-7-yl)-acetylamino]-propionic acid
858765-27-2 [RN]
AC1LWSOD
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 703.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 378.9±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 8.78
ACD/KOC (pH 5.5): 67.77
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 106 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 284.5±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-014  (Modified Grain method)
    Subcooled liquid VP: 8.19E-012 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):  5.509
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.729 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -15.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1314
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6528  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3162
   Biowin6 (MITI Non-Linear Model):   0.0908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0492
 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):  1.09E-009 Pa (8.19E-012 mm Hg)
  Log Koa (Koawin est  ): 19.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E+003 
       Octanol/air (Koa) model:  2.48E+006 
   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 = 148.4513 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.865 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  5913
      Log Koc:  3.772 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+014  hours   (9.221E+012 days)
    Half-Life from Model Lake : 2.414E+015  hours   (1.006E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       8.2e-006        0.263        1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.578           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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