ChemSpider 2D Image | N-(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)-beta-alaninamide | C23H18N2O6

N-(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)-β-alaninamide

  • Molecular FormulaC23H18N2O6
  • Average mass418.399 Da
  • Monoisotopic mass418.116486 Da
  • ChemSpider ID168800

More details:

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

73857-22-4 [RN]
N-(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)-β-alaninamid [German] [ACD/IUPAC Name]
N-(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)-β-alaninamide [ACD/IUPAC Name]
N-(3',6'-Dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-5-yl)-β-alaninamide [French] [ACD/IUPAC Name]
Propanamide, 3-amino-N-(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)- [ACD/Index Name]
3-AMINO-N-{3',6'-DIHYDROXY-3-OXO-3H-SPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-YL}PROPANAMIDE
3-AMINO-N-{3',6'-DIHYDROXY-3-OXOSPIRO[2-BENZOFURAN-1,9'-XANTHENE]-5-YL}PROPANAMIDE
N-(2-Aminoethylcarbonyl)-5(6)-aminofluorescein
N-Aec-AF
Propanamide, 3-amino-N-(3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3H),9'-(9H)xanthen)-5-yl)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 785.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 428.8±32.9 °C
Index of Refraction: 1.769
Molar Refractivity: 109.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 18.65
Polar Surface Area: 131 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 94.7±5.0 dyne/cm
Molar Volume: 263.3±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-019  (Modified Grain method)
    Subcooled liquid VP: 9E-016 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):  17.47
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.56 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 :   1.39E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.253E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -24.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2661
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2275  (months      )
   Biowin4 (Primary Survey Model) :   3.7248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5351
   Biowin6 (MITI Non-Linear Model):   0.1339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1843
 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):  1.2E-013 Pa (9E-016 mm Hg)
  Log Koa (Koawin est  ): 26.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+007 
       Octanol/air (Koa) model:  3.2E+013 
   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 = 256.0178 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 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    :  3.421E+005
      Log Koc:  5.534 

 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 = 0.742 (BCF = 5.521)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.616E+022  hours   (3.59E+021 days)
    Half-Life from Model Lake : 9.399E+023  hours   (3.916E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.43e-010       1            1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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