ChemSpider 2D Image | [(2-Methyl-2-propanyl)azanidyl]benzene-1,2,3,4-tetraide | C10H10N

[(2-Methyl-2-propanyl)azanidyl]benzene-1,2,3,4-tetraide

  • Molecular FormulaC10H10N
  • Average mass144.196 Da
  • Monoisotopic mass144.084061 Da
  • ChemSpider ID4300927

  • Charge - Charge

More details:

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

[(2-Methyl-2-propanyl)azanidyl]benzene-1,2,3,4-tetraide [ACD/IUPAC Name]
[(2-Méthyl-2-propanyl)azanidyl]benzène-1,2,3,4-tétraide [French] [ACD/IUPAC Name]
Benzenamine, N-(1,1-dimethylethyl)-, ion(5-) [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.24  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  215.7
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  866.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.185E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -3.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3869
   Biowin2 (Non-Linear Model)     :   0.2806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2204
   Biowin6 (MITI Non-Linear Model):   0.1244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2736
 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):  29.5 Pa (0.221 mm Hg)
  Log Koa (Koawin est  ): 6.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-006 
       Mackay model           :  8.14E-006 
       Octanol/air (Koa) model:  4.8E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1598 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.91E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264.6
      Log Koc:  2.423 

 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 = 1.599 (BCF = 39.7)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      74.38  hours   (3.099 days)
    Half-Life from Model Lake :      913.9  hours   (38.08 days)

 Removal In Wastewater Treatment:
    Total removal:               6.11  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.47  percent
    Total to Air:                0.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.284           5.95         1000       
   Water     19.1            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.426           8.1e+003     0          
     Persistence Time: 994 hr

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