ChemSpider 2D Image | 4-Nitrophenyl caprate | C16H23NO4

4-Nitrophenyl caprate

  • Molecular FormulaC16H23NO4
  • Average mass293.358 Da
  • Monoisotopic mass293.162720 Da
  • ChemSpider ID3627799

More details:






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

1956-09-8 [RN]
4-Nitrophenyl caprate
4-Nitrophenyl decanoate [ACD/IUPAC Name]
4-Nitrophenyl-decanoat [German] [ACD/IUPAC Name]
Décanoate de 4-nitrophényle [French] [ACD/IUPAC Name]
DECANOIC ACID 4-NITROPHENYL ESTER
Decanoic acid, 4-nitrophenyl ester [ACD/Index Name]
MFCD00057615 [MDL number]
4-Nitrophenyl decanoate|Decanoic acid 4-nitrophenyl ester
DECANOICACID4-NITROPHENYLESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 406.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 152.0±26.0 °C
Index of Refraction: 1.511
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 16017.34
ACD/KOC (pH 5.5): 35582.20
ACD/LogD (pH 7.4): 5.84
ACD/BCF (pH 7.4): 16017.34
ACD/KOC (pH 7.4): 35582.20
Polar Surface Area: 72 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 271.0±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-006  (Modified Grain method)
    Subcooled liquid VP: 1.99E-005 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):  0.1515
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11484 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.618E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -3.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5855
   Biowin2 (Non-Linear Model)     :   0.9053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8198  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4241
   Biowin6 (MITI Non-Linear Model):   0.1229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2228
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 9.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.000532 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  0.0408 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4019 E-12 cm3/molecule-sec
      Half-Life =     1.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.173E+004
      Log Koc:  4.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.906E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.760  days   
  Kb Half-Life at pH 7:      27.605  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.409 (BCF = 256.4)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      407.7  hours   (16.99 days)
    Half-Life from Model Lake :       4592  hours   (191.3 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.16  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            24.7         1000       
   Water     14              360          1000       
   Soil      52.4            720          1000       
   Sediment  32.4            3.24e+003    0          
     Persistence Time: 696 hr




                    

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