ChemSpider 2D Image | 1,4-Butanediyl bis(4-nitrobenzoate) | C18H16N2O8

1,4-Butanediyl bis(4-nitrobenzoate)

  • Molecular FormulaC18H16N2O8
  • Average mass388.328 Da
  • Monoisotopic mass388.090668 Da
  • ChemSpider ID229791

More details:

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

1,4-Butandiyl-bis(4-nitrobenzoat) [German] [ACD/IUPAC Name]
1,4-Butanediol, bis(4-nitrobenzoate) [ACD/Index Name]
1,4-Butanediyl bis(4-nitrobenzoate) [ACD/IUPAC Name]
Bis(4-nitrobenzoate) de 1,4-butanediyle [French] [ACD/IUPAC Name]
4-(4-nitrophenylcarbonyloxy)butyl 4-nitrobenzoate
54900-09-3 [RN]
55363-08-1 [RN]
butane-1,4-diyl bis(4-nitrobenzoate)

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

NSC94647 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 567.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 234.2±30.7 °C
Index of Refraction: 1.597
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 746.12
ACD/KOC (pH 5.5): 3962.39
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 746.12
ACD/KOC (pH 7.4): 3962.39
Polar Surface Area: 144 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 58.6±3.0 dyne/cm
Molar Volume: 282.8±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-009  (Modified Grain method)
    Subcooled liquid VP: 5.77E-008 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):  0.6452
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-013  atm-m3/mole
   Group Method:   1.94E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.345E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -10.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3009
   Biowin2 (Non-Linear Model)     :   0.6539
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1325
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0922
 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):  7.69E-006 Pa (5.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  85.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6125 E-12 cm3/molecule-sec
      Half-Life =     1.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7186
      Log Koc:  3.857 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.784E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.881  days   
  Kb Half-Life at pH 7:      28.811  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.328 (BCF = 212.9)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.947E+009  hours   (2.478E+008 days)
    Half-Life from Model Lake : 6.488E+010  hours   (2.703E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       2.84e-005       38.8         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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