ChemSpider 2D Image | 2-(3-Nitrophenyl)-1,3-dioxolane | C9H9NO4

2-(3-Nitrophenyl)-1,3-dioxolane

  • Molecular FormulaC9H9NO4
  • Average mass195.172 Da
  • Monoisotopic mass195.053162 Da
  • ChemSpider ID210238

More details:






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

1,3-Dioxolane, 2- (3-nitrophenyl)-
1,3-Dioxolane, 2- (m-nitrophenyl)-
1,3-Dioxolane, 2-(3-nitrophenyl)- [ACD/Index Name]
2-(3-Nitrophenyl)-1,3-dioxolan [German] [ACD/IUPAC Name]
2-(3-Nitrophenyl)-1,3-dioxolane [ACD/IUPAC Name]
2-(3-Nitrophényl)-1,3-dioxolane [French] [ACD/IUPAC Name]
1,3-Dioxolane, 2-(m-nitrophenyl)-
2-(3-Nitrophenyl)-1,3-dioxolane?
6952-67-6 [RN]
86358-28-3 [RN]
More...

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

NSC47034 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 310.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 149.4±28.5 °C
Index of Refraction: 1.568
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.61
ACD/KOC (pH 5.5): 162.57
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.61
ACD/KOC (pH 7.4): 162.57
Polar Surface Area: 64 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 146.8±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000325  (Modified Grain method)
    Subcooled liquid VP: 0.00138 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):  1986
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.203E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -6.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.677
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3451
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0094
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4811
 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):  0.184 Pa (0.00138 mm Hg)
  Log Koa (Koawin est  ): 7.677
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-005 
       Octanol/air (Koa) model:  1.17E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000589 
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.000933 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9184 E-12 cm3/molecule-sec
      Half-Life =     0.768 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.57
      Log Koc:  1.063 

 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 = 0.181 (BCF = 1.519)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+005  hours   (4800 days)
    Half-Life from Model Lake : 1.257E+006  hours   (5.237E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.084           18.4         1000       
   Water     39.5            900          1000       
   Soil      60.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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