ChemSpider 2D Image | MFCD00368849 | C18H26N2O6

MFCD00368849

  • Molecular FormulaC18H26N2O6
  • Average mass366.409 Da
  • Monoisotopic mass366.179077 Da
  • ChemSpider ID2496427

More details:

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

4-(2-PENTYLOXYCARBONYLAMINO-ETHOXYCARBONYLAMINO)-BENZOIC ACID ETHYL ESTER
4-{[(2-{[(Pentyloxy)carbonyl]amino}éthoxy)carbonyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[2-[[(pentyloxy)carbonyl]amino]ethoxy]carbonyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(2-{[(pentyloxy)carbonyl]amino}ethoxy)carbonyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(2-{[(pentyloxy)carbonyl]amino}ethoxy)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
MFCD00368849
ethyl 4-{[2-(pentyloxycarbonylamino)ethoxy]carbonylamino}benzoate

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

MLS000084937 [DBID]
SMR000019283 [DBID]
ZINC03958704 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 246.1±24.6 °C
Index of Refraction: 1.532
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1642.30
ACD/KOC (pH 5.5): 6969.76
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1642.20
ACD/KOC (pH 7.4): 6969.37
Polar Surface Area: 103 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 311.1±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-006 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):  1.707
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.083 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.245E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -10.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0148
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7346  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2044  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2584
   Biowin6 (MITI Non-Linear Model):   0.2240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3313
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 14.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  46.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9386 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1104
      Log Koc:  3.043 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.546E-002  L/mol-sec
  Kb Half-Life at pH 8:     176.453  days   
  Kb Half-Life at pH 7:       4.831  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.420 (BCF = 263)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.783E+008  hours   (3.243E+007 days)
    Half-Life from Model Lake :  8.49E+009  hours   (3.538E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       1.73e-005       6.12         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.88            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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