ChemSpider 2D Image | 2-Nitrophenyl (2-naphthyloxy)acetate | C18H13NO5

2-Nitrophenyl (2-naphthyloxy)acetate

  • Molecular FormulaC18H13NO5
  • Average mass323.299 Da
  • Monoisotopic mass323.079376 Da
  • ChemSpider ID727688

More details:

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

(2-Naphtyloxy)acétate de 2-nitrophényle [French] [ACD/IUPAC Name]
2-Nitrophenyl (2-naphthyloxy)acetate [ACD/IUPAC Name]
2-Nitrophenyl-(2-naphthyloxy)acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-(2-naphthalenyloxy)-, 2-nitrophenyl ester [ACD/Index Name]
(2-nitrophenyl) 2-naphthalen-2-yloxyacetate
(Naphthalen-2-yloxy)-acetic acid 2-nitro-phenyl ester
118734-25-1 [RN]
2-nitrophenyl (naphthalen-2-yloxy)acetate
2-nitrophenyl 2-(2-naphthyloxy)acetate
2-nitrophenyl 2-(naphthalen-2-yloxy)acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41306880 [DBID]
ZINC00358729 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 532.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 233.1±27.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 88.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 905.85
    ACD/KOC (pH 5.5): 4552.62
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 905.85
    ACD/KOC (pH 7.4): 4552.62
    Polar Surface Area: 81 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 241.4±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-009  (Modified Grain method)
    Subcooled liquid VP: 2.99E-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):  1.975
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25689 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -7.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5947
   Biowin2 (Non-Linear Model)     :   0.9035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2415
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0519
 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):  3.99E-005 Pa (2.99E-007 mm Hg)
  Log Koa (Koawin est  ): 11.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0753 
       Octanol/air (Koa) model:  0.0519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.731 
       Mackay model           :  0.858 
       Octanol/air (Koa) model:  0.806 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0175 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.794 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.675E+004
      Log Koc:  4.224 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.545E+001  L/mol-sec
  Kb Half-Life at pH 8:       4.236  hours  
  Kb Half-Life at pH 7:       1.765  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.245 (BCF = 175.9)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+006  hours   (5.734E+004 days)
    Half-Life from Model Lake : 1.501E+007  hours   (6.255E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.0176          1.27         1000       
   Water     13.2            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  2.04            8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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