ChemSpider 2D Image | MFCD00436461 | C10H13N3O4

MFCD00436461

  • Molecular FormulaC10H13N3O4
  • Average mass239.228 Da
  • Monoisotopic mass239.090607 Da
  • ChemSpider ID229046

More details:






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

Benzenamine, N-(1,1-dimethylethyl)-2,4-dinitro- [ACD/Index Name]
MFCD00436461
N-(2-Methyl-2-propanyl)-2,4-dinitroanilin [German] [ACD/IUPAC Name]
N-(2-Methyl-2-propanyl)-2,4-dinitroaniline [ACD/IUPAC Name]
N-(2-Méthyl-2-propanyl)-2,4-dinitroaniline [French] [ACD/IUPAC Name]
n-tert-butyl-2,4-dinitroaniline
TERT-BUTYL-(2,4-DINITRO-PHENYL)-AMINE
(tert-butyl)(2,4-dinitrophenyl)amine
13059-89-7 [RN]
BENZENAMINE,N-(1,1-DIMETHYLETHYL)-2,4-DINITRO-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC92782 [DBID]
ZINC04824173 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 370.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.6±25.1 °C
Index of Refraction: 1.606
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 158.14
ACD/KOC (pH 5.5): 1305.23
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 158.14
ACD/KOC (pH 7.4): 1305.23
Polar Surface Area: 104 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 182.1±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-013  (Modified Grain method)
    Subcooled liquid VP: 7.18E-011 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):  3760
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.128E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -17.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0895
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1516  (months      )
   Biowin4 (Primary Survey Model) :   3.1309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2636
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9527
 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):  9.57E-009 Pa (7.18E-011 mm Hg)
  Log Koa (Koawin est  ): 18.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  313 
       Octanol/air (Koa) model:  1.43E+006 
   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 =   1.6417 E-12 cm3/molecule-sec
      Half-Life =     6.515 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.184 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    :  1538
      Log Koc:  3.187 

 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: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+016  hours   (8.981E+014 days)
    Half-Life from Model Lake : 2.351E+017  hours   (9.798E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  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       7.95e-009       156          1000       
   Water     43.2            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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