ChemSpider 2D Image | 4-Nitrophenyl octylcarbamate | C15H22N2O4

4-Nitrophenyl octylcarbamate

  • Molecular FormulaC15H22N2O4
  • Average mass294.346 Da
  • Monoisotopic mass294.157959 Da
  • ChemSpider ID2285151

More details:






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

4-Nitrophenyl octylcarbamate [ACD/IUPAC Name]
4-Nitrophenyl-octylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-octyl-, 4-nitrophenyl ester [ACD/Index Name]
Octylcarbamate de 4-nitrophényle [French] [ACD/IUPAC Name]
4-nitrophenyl N-octylcarbamate
4-Nnoc
63321-54-0 [RN]
Carbamic acid, octyl-, 4-nitrophenyl ester
MFCD18430678

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 409.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 201.2±26.5 °C
    Index of Refraction: 1.521
    Molar Refractivity: 80.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2562.57
    ACD/KOC (pH 5.5): 9583.53
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2561.12
    ACD/KOC (pH 7.4): 9578.08
    Polar Surface Area: 84 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 42.1±3.0 dyne/cm
    Molar Volume: 263.3±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) =  4.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  394.48  (Adapted Stein & Brown method)
        Melting Pt (deg C):  145.98  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.71E-007  (Modified Grain method)
        Subcooled liquid VP: 1.13E-005 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):  0.8926
           log Kow used: 4.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1957 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.21E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.911E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.43  (KowWin est)
      Log Kaw used:  -7.424  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.854
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4903
       Biowin2 (Non-Linear Model)     :   0.3044
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6307  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7774  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0154
       Biowin6 (MITI Non-Linear Model):   0.0115
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0249
     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):  0.00151 Pa (1.13E-005 mm Hg)
      Log Koa (Koawin est  ): 11.854
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00199 
           Octanol/air (Koa) model:  0.175 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0671 
           Mackay model           :  0.137 
           Octanol/air (Koa) model:  0.933 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  19.9488 E-12 cm3/molecule-sec
          Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     6.434 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1785
          Log Koc:  3.252 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.289E+002  L/mol-sec
      Kb Half-Life at pH 8:      35.127  minutes
      Kb Half-Life at pH 7:       5.855  hours  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.709 (BCF = 51.22)
           log Kow used: 4.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.091E+006  hours   (4.544E+004 days)
        Half-Life from Model Lake :  1.19E+007  hours   (4.958E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:              52.30  percent
        Total biodegradation:        0.49  percent
        Total sludge adsorption:    51.80  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       0.0068          12.9         1000       
       Water     10.3            900          1000       
       Soil      83.2            1.8e+003     1000       
       Sediment  6.56            8.1e+003     0          
         Persistence Time: 1.95e+003 hr
    
    
    
    
                        

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