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Search term: MF = 'C_{15}H_{17}NO_{6}'
ChemSpider 2D Image | Dimethyl 5-[(tetrahydro-2-furanylcarbonyl)amino]isophthalate | C15H17NO6

Dimethyl 5-[(tetrahydro-2-furanylcarbonyl)amino]isophthalate

  • Molecular FormulaC15H17NO6
  • Average mass307.299 Da
  • Monoisotopic mass307.105591 Da
  • ChemSpider ID2205792

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[(tetrahydro-2-furanyl)carbonyl]amino]-, dimethyl ester [ACD/Index Name]
5-[(Tétrahydro-2-furanylcarbonyl)amino]isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[(tetrahydro-2-furanylcarbonyl)amino]isophthalate [ACD/IUPAC Name]
Dimethyl 5-[(tetrahydrofuran-2-ylcarbonyl)amino]isophthalate
Dimethyl-5-[(tetrahydro-2-furanylcarbonyl)amino]isophthalat [German] [ACD/IUPAC Name]
445251-79-6 [RN]
5-(tetrahydrofuran-2-carbonylamino)benzene-1,3-dicarboxylic acid dimethyl ester
5-[(Tetrahydro-furan-2-carbonyl)-amino]-isophthalic acid dimethyl ester
dimethyl 5-(oxolane-2-carbonylamino)benzene-1,3-dicarboxylate
dimethyl 5-(tetrahydrofuran-2-carboxamido)isophthalate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06979833 [DBID]
MLS000088767 [DBID]
SMR000071907 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 519.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.7±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 77.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 11.26
    ACD/KOC (pH 5.5): 196.96
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.26
    ACD/KOC (pH 7.4): 196.96
    Polar Surface Area: 91 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 234.1±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-008  (Modified Grain method)
    Subcooled liquid VP: 7.95E-007 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):  406.1
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45060 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.589E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -13.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8124
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7376  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0580  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7106
   Biowin6 (MITI Non-Linear Model):   0.5756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4114
 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):  0.000106 Pa (7.95E-007 mm Hg)
  Log Koa (Koawin est  ): 14.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9552 E-12 cm3/molecule-sec
      Half-Life =     0.596 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.289E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.755  days   
  Kb Half-Life at pH 7:     127.552  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.596 (BCF = 3.948)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.934E+011  hours   (2.056E+010 days)
    Half-Life from Model Lake : 5.383E+012  hours   (2.243E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       5.18e-008       14.3         1000       
   Water     29.3            900          1000       
   Soil      70.6            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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