ChemSpider 2D Image | 1,4-Dibutoxy-2-nitrobenzene | C14H21NO4

1,4-Dibutoxy-2-nitrobenzene

  • Molecular FormulaC14H21NO4
  • Average mass267.321 Da
  • Monoisotopic mass267.147064 Da
  • ChemSpider ID60598

More details:






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

1,4-Dibutoxy-2-nitrobenzene [ACD/IUPAC Name]
1,4-Dibutoxy-2-nitrobenzène [French] [ACD/IUPAC Name]
1,4-Dibutoxy-2-nitrobenzol [German] [ACD/IUPAC Name]
135-15-9 [RN]
Benzene, 1,4-dibutoxy-2-nitro- [ACD/Index Name]
"1,4-DIBUTOXY-2-NITROBENZENE"
1, 4-Dibutoxy-2-nitrobenzene
1,4-di-n-Butoxy-2-nitrobenzene
2,5-Di-n-butoxynitrobenzene
205-180-6 [EINECS]
More...

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

NSC133444 [DBID]
ZINC01720164 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 394.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.9±3.0 kJ/mol
Flash Point: 156.8±24.3 °C
Index of Refraction: 1.507
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 977.06
ACD/KOC (pH 5.5): 4806.02
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 977.06
ACD/KOC (pH 7.4): 4806.02
Polar Surface Area: 64 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 248.3±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.98E-006  (Modified Grain method)
    Subcooled liquid VP: 8.02E-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):  0.4853
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-007  atm-m3/mole
   Group Method:   2.13E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.784E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -4.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9193  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0460  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4417
   Biowin6 (MITI Non-Linear Model):   0.1220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0531
 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):  0.0107 Pa (8.02E-005 mm Hg)
  Log Koa (Koawin est  ): 9.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000281 
       Octanol/air (Koa) model:  0.00123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.01 
       Mackay model           :  0.022 
       Octanol/air (Koa) model:  0.0894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0143 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.751 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3885
      Log Koc:  3.589 

 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 = 3.088 (BCF = 1224)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000213 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.163  hours
    Half-Life from Model Lake :      204.3  hours   (8.514 days)

 Removal In Wastewater Treatment:
    Total removal:              75.91  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    73.26  percent
    Total to Air:                2.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.993           9.5          1000       
   Water     15.5            360          1000       
   Soil      68.5            720          1000       
   Sediment  14.9            3.24e+003    0          
     Persistence Time: 507 hr




                    

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