ChemSpider 2D Image | 3-(4-Nitrophenyl)propanoic acid | C9H9NO4

3-(4-Nitrophenyl)propanoic acid

  • Molecular FormulaC9H9NO4
  • Average mass195.172 Da
  • Monoisotopic mass195.053162 Da
  • ChemSpider ID77134

More details:






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

16642-79-8 [RN]
3-(4-Nitrophenyl)propanoic acid [ACD/IUPAC Name]
3-(4-Nitrophenyl)propansäure [German] [ACD/IUPAC Name]
3-(4-Nitrophenyl)propionic acid
3-(p-nitrophenyl)propanoic acid
4-nitrobenzenepropanoic acid
Acide 3-(4-nitrophényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-nitro- [ACD/Index Name]
MFCD00126834 [MDL number]
WNR D2VQ [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AA-516/30011013 [DBID]
CCRIS 4693 [DBID]
NCIOpen2_001929 [DBID]
NSC99345 [DBID]
PubChem Substance ID 24884288 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-20541]
    • Safety:

      20/21/22 Novochemy [NC-20541]
      20/21/36/37/39 Novochemy [NC-20541]
      26-37-60 Alfa Aesar H33663
      36/37/38 Alfa Aesar H33663
      GHS07; GHS09 Novochemy [NC-20541]
      H315-H319-H335 Alfa Aesar H33663
      H332; H403 Novochemy [NC-20541]
      Harmful SynQuest 4754-1-W3, 68567
      IRRITANT Matrix Scientific 082246
      Irritant SynQuest 4754-1-W3
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-20541]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H33663
      R52/53 Novochemy [NC-20541]
      Warning Alfa Aesar H33663
      Warning Novochemy [NC-20541]
    • Chemical Class:

      A monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the <ital>para</ital> position of the phennyl group has been replaced by a nitro group. ChEBI CHEBI:90321
      A monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the para position of the phennyl group has been replaced by a nitro group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:90321

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

Density: 1.3±0.1 g/cm3
Boiling Point: 382.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 170.5±9.4 °C
Index of Refraction: 1.583
Molar Refractivity: 48.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.78
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 83 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 145.2±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000149 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):  748.6
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1075.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-010  atm-m3/mole
   Group Method:   7.22E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.317E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -8.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4769
   Biowin2 (Non-Linear Model)     :   0.2590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7748  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1517
   Biowin6 (MITI Non-Linear Model):   0.0268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3313
 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):  0.0199 Pa (0.000149 mm Hg)
  Log Koa (Koawin est  ): 10.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  0.00326 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  0.207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1360 E-12 cm3/molecule-sec
      Half-Life =     3.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.69
      Log Koc:  1.746 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.133E+007  hours   (4.72E+005 days)
    Half-Life from Model Lake : 1.236E+008  hours   (5.15E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00138         81.9         1000       
   Water     21.7            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.086           3.24e+003    0          
     Persistence Time: 720 hr




                    

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