ChemSpider 2D Image | 4-(sec-Butylamino)-3,5-dinitrobenzoic acid | C11H13N3O6

4-(sec-Butylamino)-3,5-dinitrobenzoic acid

  • Molecular FormulaC11H13N3O6
  • Average mass283.237 Da
  • Monoisotopic mass283.080444 Da
  • ChemSpider ID3185325

More details:






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

4-(sec-Butylamino)-3,5-dinitrobenzoesäure [German] [ACD/IUPAC Name]
4-(sec-Butylamino)-3,5-dinitrobenzoic acid [ACD/IUPAC Name]
Acide 4-(sec-butylamino)-3,5-dinitrobenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1-methylpropyl)amino]-3,5-dinitro- [ACD/Index Name]
311766-57-1 [RN]
4-(butan-2-ylamino)-3,5-dinitrobenzoic acid
4-(sec-butylamino)-3,5-bisnitrobenzoic acid
4-[(methylpropyl)amino]-3,5-dinitrobenzoic acid
AC1N0LY9
AGN-PC-0L2ZGS
More...

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

A1388/0062063 [DBID]
AG-205/10365005 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 448.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 224.8±28.7 °C
Index of Refraction: 1.634
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 15.95
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.59
Polar Surface Area: 141 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 195.0±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-016  (Modified Grain method)
    Subcooled liquid VP: 1.41E-013 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):  2495
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.741E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -21.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2503
   Biowin2 (Non-Linear Model)     :   0.0465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0951
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3178
 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):  1.88E-011 Pa (1.41E-013 mm Hg)
  Log Koa (Koawin est  ): 22.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.6E+005 
       Octanol/air (Koa) model:  2.7E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.2113 E-12 cm3/molecule-sec
      Half-Life =     0.442 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  186.2
      Log Koc:  2.270 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.336E+019  hours   (2.223E+018 days)
    Half-Life from Model Lake : 5.821E+020  hours   (2.425E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.72e-009       10.6         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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