ChemSpider 2D Image | 4-Nitrophenyl myristate | C20H31NO4

4-Nitrophenyl myristate

  • Molecular FormulaC20H31NO4
  • Average mass349.464 Da
  • Monoisotopic mass349.225311 Da
  • ChemSpider ID76277

More details:

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

14617-85-7 [RN]
238-653-0 [EINECS]
4-Nitrophenyl myristate [ACD/IUPAC Name]
4-nitrophenyl tetradecanoate
4-Nitrophenylmyristat [German] [ACD/IUPAC Name]
MFCD00047731 [MDL number]
Myristate de 4-nitrophényle [French] [ACD/IUPAC Name]
p-Nitrophenyl myristate
Tetradecanoic acid, 4-nitrophenyl ester [ACD/Index Name]
(4-nitrophenyl) tetradecanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2004374 [DBID]
70124_FLUKA [DBID]
NSC122044 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 458.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.9±3.0 kJ/mol
    Flash Point: 157.9±26.0 °C
    Index of Refraction: 1.504
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 1
    ACD/LogP: 7.87
    ACD/LogD (pH 5.5): 8.26
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 743710.13
    ACD/LogD (pH 7.4): 8.26
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 743710.13
    Polar Surface Area: 72 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 337.0±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) =  7.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.001481
       log Kow used: 7.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00097277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.30  (KowWin est)
  Log Kaw used:  -3.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5587
   Biowin2 (Non-Linear Model)     :   0.8116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4549
   Biowin6 (MITI Non-Linear Model):   0.1339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3267
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  0.0156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0540 E-12 cm3/molecule-sec
      Half-Life =     0.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.357E+005
      Log Koc:  5.133 

 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 = 2.898 (BCF = 790.8)
       log Kow used: 7.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      144.8  hours   (6.033 days)
    Half-Life from Model Lake :       1736  hours   (72.35 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.155           16           1000       
   Water     1.95            900          1000       
   Soil      31.2            1.8e+003     1000       
   Sediment  66.7            8.1e+003     0          
     Persistence Time: 3.25e+003 hr

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