ChemSpider 2D Image | 2,4-Dinitro-6-(2-octanyl)phenyl 2-butenoate | C18H24N2O6

2,4-Dinitro-6-(2-octanyl)phenyl 2-butenoate

  • Molecular FormulaC18H24N2O6
  • Average mass364.393 Da
  • Monoisotopic mass364.163422 Da
  • ChemSpider ID21101

More details:

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

131-72-6 [RN]
2-(1-Methylheptyl)-4,6-dinitrophenyl crotonate
2,4-Dinitro-6-(2-octanyl)phenyl 2-butenoate [ACD/IUPAC Name]
2,4-Dinitro-6-(2-octanyl)phenyl-2-butenoat [German] [ACD/IUPAC Name]
2,4-Dinitro-6-(octan-2-yl)phenyl but-2-enoate
254-408-0 [EINECS]
2-Buténoate de 2,4-dinitro-6-(2-octanyl)phényle [French] [ACD/IUPAC Name]
2-Butenoic acid, 2-(1-methylheptyl)-4,6-dinitrophenyl ester [ACD/Index Name]
39300-45-3 [RN]
6119-92-2 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 473.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 173.9±30.7 °C
Index of Refraction: 1.541
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28038.41
ACD/KOC (pH 5.5): 53123.48
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28038.41
ACD/KOC (pH 7.4): 53123.48
Polar Surface Area: 118 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 310.0±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-009  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.01874
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018423 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.540E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -6.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3013
   Biowin2 (Non-Linear Model)     :   0.3357
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1360
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2660
 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):  3.73E-005 Pa (2.8E-007 mm Hg)
  Log Koa (Koawin est  ): 12.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0804 
       Octanol/air (Koa) model:  0.713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4237 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  32.0837 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.362 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.001 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.954E+004
      Log Koc:  4.597 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.014E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.900  days   
  Kb Half-Life at pH 7:      88.998  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.846 (BCF = 7015)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.671E+005  hours   (6961 days)
    Half-Life from Model Lake : 1.823E+006  hours   (7.594E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.059           7.39         1000       
   Water     4.03            900          1000       
   Soil      44.7            1.8e+003     1000       
   Sediment  51.3            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

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