ChemSpider 2D Image | Dimethyl 2-({[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}amino)terephthalate | C24H21NO8

Dimethyl 2-({[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}amino)terephthalate

  • Molecular FormulaC24H21NO8
  • Average mass451.425 Da
  • Monoisotopic mass451.126709 Da
  • ChemSpider ID1631874

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[2-[(1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]acetyl]amino]-, dimethyl ester [ACD/Index Name]
2-({2-[(4-Oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]acétyl}amino)téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-({[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}amino)terephthalate [ACD/IUPAC Name]
Dimethyl-2-({[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}amino)terephthalat [German] [ACD/IUPAC Name]
2-[2-(4-Oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetylamino]-terephthalic acid dimethyl ester
dimethyl 2-({[(4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetyl}amino)benzene-1,4-dicarboxylate
dimethyl 2-(2-((4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)acetamido)terephthalate
methyl 4-(methoxycarbonyl)-3-[2-(4-oxo(1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yloxy))acetylamino]benzoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 729.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 394.8±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 113.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 565.73
ACD/KOC (pH 5.5): 3250.27
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 565.72
ACD/KOC (pH 7.4): 3250.21
Polar Surface Area: 117 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 318.7±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-014  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  0.3215
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.067E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -15.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3972
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5099  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8809
   Biowin6 (MITI Non-Linear Model):   0.7189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1040
 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):  1.27E-009 Pa (9.51E-012 mm Hg)
  Log Koa (Koawin est  ): 19.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+003 
       Octanol/air (Koa) model:  7.83E+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 =  67.3161 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.907 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    :  1.704E+004
      Log Koc:  4.231 

 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 = 2.597 (BCF = 395.6)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.52E+013  hours   (3.55E+012 days)
    Half-Life from Model Lake : 9.295E+014  hours   (3.873E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       1.87e-005       0.287        1000       
   Water     10.5            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  4.76            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

Click to predict properties on the Chemicalize site


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