ChemSpider 2D Image | Dinoterb | C10H12N2O5

Dinoterb

  • Molecular FormulaC10H12N2O5
  • Average mass240.213 Da
  • Monoisotopic mass240.074615 Da
  • ChemSpider ID14274

More details:

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

1420-07-1 [RN]
2-(2-Methyl-2-propanyl)-4,6-dinitrophenol [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)-4,6-dinitrophenol [German] [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)-4,6-dinitrophénol [French] [ACD/IUPAC Name]
215-813-8 [EINECS]
2O5H456CFI
2-tert-butyl-4,6-dinitrophenol
2-tert-butyl-4,6-dinitrophenol|2-(TERT-BUTYL)-4,6-DINITROPHENOL
Dinoterb [ISO] [Wiki]
Dinoterbe [French] [ISO]
More...

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

1887173 [DBID]
36775_RIEDEL [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 304.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 125.0±16.3 °C
Index of Refraction: 1.584
Molar Refractivity: 59.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 147.36
ACD/KOC (pH 5.5): 1035.03
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 4.07
ACD/KOC (pH 7.4): 28.57
Polar Surface Area: 112 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 178.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    MP  (exp database):  126 deg C
    Subcooled liquid VP: 1.24E-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):  21.05
       log Kow used: 3.64 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.5 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 5

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.374 mg/L
    Wat Sol (Exper. database match) =  4.50
       Exper. Ref:  TOMLIN,C (1997); pH 5

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-008  atm-m3/mole
   Group Method:   9.96E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.832E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -5.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0450
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1734  (months      )
   Biowin4 (Primary Survey Model) :   3.1707  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2282
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2751
 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):  0.00165 Pa (1.24E-005 mm Hg)
  Log Koa (Koawin est  ): 9.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.000367 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0615 
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6644 E-12 cm3/molecule-sec
      Half-Life =    16.098 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2650
      Log Koc:  3.423 

 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 = 1.649 (BCF = 44.59)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.273E+004  hours   (530.4 days)
    Half-Life from Model Lake :  1.39E+005  hours   (5791 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.273           386          1000       
   Water     9.83            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  1.2             1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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