ChemSpider 2D Image | MFCD01184659 | C21H25NO4

MFCD01184659

  • Molecular FormulaC21H25NO4
  • Average mass355.427 Da
  • Monoisotopic mass355.178345 Da
  • ChemSpider ID1278638

More details:






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

4-[(2-Éthoxybenzoyl)amino]benzoate de pentyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-ethoxybenzoyl)amino]-, pentyl ester [ACD/Index Name]
MFCD01184659
PENTYL 4-((2-ETHOXYBENZOYL)AMINO)BENZOATE
Pentyl 4-[(2-ethoxybenzoyl)amino]benzoate [ACD/IUPAC Name]
Pentyl-4-[(2-ethoxybenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(2-Ethoxy-benzoylamino)-benzoic acid pentyl ester
C21H25NO4
pentyl 4-(2-ethoxybenzamido)benzoate
pentyl 4-[(2-ethoxybenzene)amido]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00800946 [DBID]
ZINC01781056 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 222.0±24.6 °C
Index of Refraction: 1.569
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4678.13
ACD/KOC (pH 5.5): 14744.52
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4678.12
ACD/KOC (pH 7.4): 14744.49
Polar Surface Area: 65 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 312.7±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-008 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):  0.1232
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.353E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -10.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2030
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7399  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6340
   Biowin6 (MITI Non-Linear Model):   0.5167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4923
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 15.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.7704 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2638
      Log Koc:  3.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.717E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.052  days   
  Kb Half-Life at pH 7:       4.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.509 (BCF = 3232)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.749E+008  hours   (2.395E+007 days)
    Half-Life from Model Lake : 6.272E+009  hours   (2.613E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       0.00078         7.18         1000       
   Water     5.62            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  33.9            8.1e+003     0          
     Persistence Time: 2.71e+003 hr




                    

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