ChemSpider 2D Image | 3-[5-(2-Nitro-1-penten-1-yl)-2-furyl]benzoic acid | C16H15NO5

3-[5-(2-Nitro-1-penten-1-yl)-2-furyl]benzoic acid

  • Molecular FormulaC16H15NO5
  • Average mass301.294 Da
  • Monoisotopic mass301.095032 Da
  • ChemSpider ID3300101

More details:

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

3-[5-(2-Nitro-1-penten-1-yl)-2-furyl]benzoesäure [German] [ACD/IUPAC Name]
3-[5-(2-Nitro-1-penten-1-yl)-2-furyl]benzoic acid [ACD/IUPAC Name]
Acide 3-[5-(2-nitro-1-pentén-1-yl)-2-furyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[5-(2-nitro-1-penten-1-yl)-2-furanyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 507.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 260.4±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 22.81
ACD/KOC (pH 5.5): 125.33
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.17
Polar Surface Area: 96 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 236.6±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-009  (Modified Grain method)
    Subcooled liquid VP: 2.6E-007 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):  0.7173
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5625 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 :   1.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.382E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7810
   Biowin2 (Non-Linear Model)     :   0.7600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3475
   Biowin6 (MITI Non-Linear Model):   0.1091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4280
 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):  3.47E-005 Pa (2.6E-007 mm Hg)
  Log Koa (Koawin est  ): 13.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.758 
       Mackay model           :  0.874 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5668 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.365000 E-17 cm3/molecule-sec
      Half-Life =     0.840 Days (at 7E11 mol/cm3)
      Half-Life =     20.149 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6720
      Log Koc:  3.827 

 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: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.867E+007  hours   (2.861E+006 days)
    Half-Life from Model Lake : 7.491E+008  hours   (3.121E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000546        2.56         1000       
   Water     10.1            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  7.38            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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