ChemSpider 2D Image | 4-Nitrophenyl pivalate | C11H13NO4

4-Nitrophenyl pivalate

  • Molecular FormulaC11H13NO4
  • Average mass223.225 Da
  • Monoisotopic mass223.084457 Da
  • ChemSpider ID70251

More details:

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

224-076-1 [EINECS]
4195-17-9 [RN]
4-nitrophenyl 2,2-dimethylpropanoate
4-Nitrophenyl pivalate [ACD/IUPAC Name]
4-Nitrophenyl trimethylacetate
4-Nitrophenylpivalat [German] [ACD/IUPAC Name]
MFCD00007325 [MDL number]
Pivalate de 4-nitrophényle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, 4-nitrophenyl ester [ACD/Index Name]
(4-nitrophenyl) 2,2-dimethylpropanoate
More...

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

135046_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 254048 [DBID]
NSC254048 [DBID]
ZINC01557052 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1670 (estimated with error: 89) NIST Spectra mainlib_308045, replib_235486

    • Retention Index (Linear):

      1602 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: .19 mm; Column length: 30 m; Column type: Capillary; Description: 50 C to 120 C at 5 C/min; 120 C to 290 C at 12 C/min; CAS no: 4195179; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2001 to 2003, 2003.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 323.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 136.5±25.2 °C
Index of Refraction: 1.528
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 86.71
ACD/KOC (pH 5.5): 848.92
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 86.71
ACD/KOC (pH 7.4): 848.92
Polar Surface Area: 72 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 188.5±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00023  (Modified Grain method)
    Subcooled liquid VP: 0.00105 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):  58.12
       log Kow used: 2.77 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.06 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.16 mg/L
    Wat Sol (Exper. database match) =  0.06
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.162E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -4.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3265
   Biowin2 (Non-Linear Model)     :   0.4223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4644  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3059
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1608
 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):  0.14 Pa (0.00105 mm Hg)
  Log Koa (Koawin est  ): 7.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-005 
       Octanol/air (Koa) model:  5.92E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000773 
       Mackay model           :  0.00171 
       Octanol/air (Koa) model:  0.000473 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7532 E-12 cm3/molecule-sec
      Half-Life =    14.201 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  368.4
      Log Koc:  2.566 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.961E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.458  days   
  Kb Half-Life at pH 7:     134.581  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.433 (BCF = 27.08)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1464  hours   (61.01 days)
    Half-Life from Model Lake :  1.61E+004  hours   (670.8 days)

 Removal In Wastewater Treatment:
    Total removal:               4.18  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            341          1000       
   Water     18.3            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.255           8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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