ChemSpider 2D Image | 7-Hydroxy-4-methylcoumarin-3-acetic acid succinimidyl ester | C16H13NO7

7-Hydroxy-4-methylcoumarin-3-acetic acid succinimidyl ester

  • Molecular FormulaC16H13NO7
  • Average mass331.277 Da
  • Monoisotopic mass331.069214 Da
  • ChemSpider ID4550497

More details:






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

1-[2-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetoxy]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[2-(7-Hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetoxy]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[2-(7-Hydroxy-4-méthyl-2-oxo-2H-chromén-3-yl)acétoxy]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Dioxo-1-pyrrolidinyl 7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-3-acetate
2,5-Pyrrolidinedione, 1-[[2-(7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-3-yl)acetyl]oxy]- [ACD/Index Name]
7-Hydroxy-4-methylcoumarin-3-acetic acid succinimidyl ester
96735-88-5 [RN]
1-[[(7-HYDROXY-4-METHYL-2-OXO-2H-BENZOPYRAN-3-YL)ACETYL]OXY]-2,5-PYRROLIDINEDIONE
2,5-dioxoazolidinyl 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
2,5-Dioxopyrrolidin-1-yl 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

55636_FLUKA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 558.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 291.5±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 77.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.19
ACD/KOC (pH 5.5): 60.88
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 43.76
Polar Surface Area: 110 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 212.7±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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-014  (Modified Grain method)
    Subcooled liquid VP: 1.04E-011 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):  1.595e+005
       log Kow used: -0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1425e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Imides
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.773E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -14.487  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.9642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2485
   Biowin6 (MITI Non-Linear Model):   0.0562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5088
 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):  1.39E-009 Pa (1.04E-011 mm Hg)
  Log Koa (Koawin est  ): 13.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+003 
       Octanol/air (Koa) model:  10.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.8771 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.428 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
   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    :  342
      Log Koc:  2.534 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.337E+013  hours   (5.571E+011 days)
    Half-Life from Model Lake : 1.459E+014  hours   (6.078E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000165        0.28         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 969 hr




                    

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