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ChemSpider 2D Image | MFCD00854196 | C14H24N2

MFCD00854196

  • Molecular FormulaC14H24N2
  • Average mass220.354 Da
  • Monoisotopic mass220.193954 Da
  • ChemSpider ID2784598

More details:

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

1,4-Benzenediamine, N1,N1,N4,N4,2,3,5,6-octamethyl- [ACD/Index Name]
2,3,5,6,N,N,N',N'-OCTAMETHYL-BENZENE-1,4-DIAMINE
MFCD00854196
N,N,N',N',2,3,5,6-Octamethyl-1,4-benzenediamine [ACD/IUPAC Name]
N,N,N',N',2,3,5,6-Octaméthyl-1,4-benzènediamine [French] [ACD/IUPAC Name]
N,N,N',N',2,3,5,6-Octamethyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
1,4-Benzenediamine, N,N,N',N',2,3,5,6-octamethyl-
1,4-Bis(dimethylamino)-2,3,5,6-tetramethylbenzene
1-N,1-N,2,3,4-N,4-N,5,6-octamethylbenzene-1,4-diamine
1-N,1-N,4-N,4-N,2,3,5,6-octamethylbenzene-1,4-diamine
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 329.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 141.6±14.3 °C
    Index of Refraction: 1.557
    Molar Refractivity: 74.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 9.79
    ACD/KOC (pH 5.5): 58.18
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 289.46
    ACD/KOC (pH 7.4): 1720.67
    Polar Surface Area: 6 Å2
    Polarizability: 29.4±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 230.5±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000703  (Modified Grain method)
    Subcooled liquid VP: 0.00247 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):  4.571
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.459E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -4.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4508
   Biowin2 (Non-Linear Model)     :   0.0947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9032  (months      )
   Biowin4 (Primary Survey Model) :   2.6797  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0544
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1190
 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):  0.329 Pa (0.00247 mm Hg)
  Log Koa (Koawin est  ): 8.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-006 
       Octanol/air (Koa) model:  0.000103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000329 
       Mackay model           :  0.000728 
       Octanol/air (Koa) model:  0.00818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6032 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1673
      Log Koc:  3.223 

 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 = 2.794 (BCF = 622)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      431.8  hours   (17.99 days)
    Half-Life from Model Lake :       4835  hours   (201.4 days)

 Removal In Wastewater Treatment:
    Total removal:              58.15  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.56  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0327          1.25         1000       
   Water     11.6            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  12.6            1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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