ChemSpider 2D Image | Dimethyl 2-[(9H-xanthen-9-ylcarbonyl)amino]terephthalate | C24H19NO6

Dimethyl 2-[(9H-xanthen-9-ylcarbonyl)amino]terephthalate

  • Molecular FormulaC24H19NO6
  • Average mass417.411 Da
  • Monoisotopic mass417.121246 Da
  • ChemSpider ID1027089

More details:






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

1,4-Benzenedicarboxylic acid, 2-[(9H-xanthen-9-ylcarbonyl)amino]-, dimethyl ester [ACD/Index Name]
2-[(9H-Xanthén-9-ylcarbonyl)amino]téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-[(9H-xanthen-9-ylcarbonyl)amino]terephthalate [ACD/IUPAC Name]
Dimethyl-2-[(9H-xanthen-9-ylcarbonyl)amino]terephthalat [German] [ACD/IUPAC Name]
1,4-dimethyl 2-(9H-xanthene-9-amido)benzene-1,4-dicarboxylate
2-[(9H-Xanthene-9-carbonyl)-amino]-terephthalic acid dimethyl ester
313385-70-5 [RN]
AC1LOG6K
AC1Q4357
AGN-PC-0K26MG
More...

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

AK-968/11986135 [DBID]
EU-0071428 [DBID]
ZINC00995141 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 620.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.2±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7216.01
ACD/KOC (pH 5.5): 20107.46
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7202.57
ACD/KOC (pH 7.4): 20070.00
Polar Surface Area: 91 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 57.5±3.0 dyne/cm
Molar Volume: 311.5±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-012  (Modified Grain method)
    Subcooled liquid VP: 3.97E-010 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):  0.006784
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -14.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2939
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5611
   Biowin6 (MITI Non-Linear Model):   0.3098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5003
 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):  5.29E-008 Pa (3.97E-010 mm Hg)
  Log Koa (Koawin est  ): 19.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.7 
       Octanol/air (Koa) model:  5.6E+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 =  14.6146 E-12 cm3/molecule-sec
      Half-Life =     0.732 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.56E+004
      Log Koc:  4.408 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.035E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.433  days   
  Kb Half-Life at pH 7:     264.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.300 (BCF = 1995)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.206E+012  hours   (3.002E+011 days)
    Half-Life from Model Lake : 7.861E+013  hours   (3.275E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       3.48e-006       17.6         1000       
   Water     7.15            900          1000       
   Soil      68.3            1.8e+003     1000       
   Sediment  24.5            8.1e+003     0          
     Persistence Time: 2.41e+003 hr




                    

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