ChemSpider 2D Image | 4-Nitrophenyl propionate | C9H9NO4

4-Nitrophenyl propionate

  • Molecular FormulaC9H9NO4
  • Average mass195.172 Da
  • Monoisotopic mass195.053162 Da
  • ChemSpider ID67348

More details:






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

1956-06-5 [RN]
217-795-7 [EINECS]
4-Nitrophenyl propionate [ACD/IUPAC Name]
4-Nitrophenylpropionat [German] [ACD/IUPAC Name]
Propanoic acid, 4-nitrophenyl ester [ACD/Index Name]
Propanoic acid,4-nitrophenyl ester
Propionate de 4-nitrophényle [French] [ACD/IUPAC Name]
(4-nitrophenyl) propanoate
[1956-06-5]
[615-28-1]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-17706 [DBID]
NSC 404316 [DBID]
NSC404316 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 309.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 144.6±25.2 °C
Index of Refraction: 1.540
Molar Refractivity: 48.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.44
ACD/KOC (pH 5.5): 246.88
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.44
ACD/KOC (pH 7.4): 246.88
Polar Surface Area: 72 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 155.4±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000665  (Modified Grain method)
    Subcooled liquid VP: 0.00226 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):  451
       log Kow used: 1.90 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  25 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  438.77 mg/L
    Wat Sol (Exper. database match) =  25.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.787E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -4.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5238
   Biowin2 (Non-Linear Model)     :   0.8591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3703
   Biowin6 (MITI Non-Linear Model):   0.1056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3586
 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):  0.301 Pa (0.00226 mm Hg)
  Log Koa (Koawin est  ): 6.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-006 
       Octanol/air (Koa) model:  1.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000359 
       Mackay model           :  0.000796 
       Octanol/air (Koa) model:  0.000112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7081 E-12 cm3/molecule-sec
      Half-Life =    15.104 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  161.5
      Log Koc:  2.208 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.041E+001  L/mol-sec
  Kb Half-Life at pH 8:      18.501  hours  
  Kb Half-Life at pH 7:       7.709  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.762 (BCF = 5.78)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2407  hours   (100.3 days)
    Half-Life from Model Lake : 2.638E+004  hours   (1099 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.78            362          1000       
   Water     28.8            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.0997          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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