ChemSpider 2D Image | 2208743 | C10H16N2

2208743

  • Molecular FormulaC10H16N2
  • Average mass164.247 Da
  • Monoisotopic mass164.131348 Da
  • ChemSpider ID69015

More details:






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

1,4-Benzenediamine, 2,3,5,6-tetramethyl- [ACD/Index Name]
1,4-DIAMINO-2,3,5,6-TETRAMETHYLBENZENE
2,3,5,6-Tetramethyl-1,4-benzenediamine [ACD/IUPAC Name]
2,3,5,6-Tétraméthyl-1,4-benzènediamine [French] [ACD/IUPAC Name]
2,3,5,6-Tetramethyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
2,3,5,6-tetramethylbenzene-1,4-diamine
2,3,5,6-Tetramethyl-para-phenylenediamine
2,3,5,6-Tetramethyl-p-phenylenediamine
2208743
221-457-4 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8875RHZ1MM [DBID]
161489_ALDRICH [DBID]
32975_FLUKA [DBID]
523755_ALDRICH [DBID]
CCRIS 3283 [DBID]
NSC 158251 [DBID]
NSC158251 [DBID]
UNII:8875RHZ1MM [DBID]
UNII-8875RHZ1MM [DBID]
ZINC00388387 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 310.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.1±3.0 kJ/mol
Flash Point: 167.8±26.0 °C
Index of Refraction: 1.595
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 23.04
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.14
ACD/KOC (pH 7.4): 110.68
Polar Surface Area: 52 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 159.1±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000162  (Modified Grain method)
    Subcooled liquid VP: 0.000851 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):  1906
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  494.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-para)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-010  atm-m3/mole
   Group Method:   1.17E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -7.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4205
   Biowin2 (Non-Linear Model)     :   0.3038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0740
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2066
 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):  0.113 Pa (0.000851 mm Hg)
  Log Koa (Koawin est  ): 9.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-005 
       Octanol/air (Koa) model:  0.000379 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000954 
       Mackay model           :  0.00211 
       Octanol/air (Koa) model:  0.0295 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5440 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  564.8
      Log Koc:  2.752 

 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 = 0.685 (BCF = 4.837)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.413E+005  hours   (2.672E+004 days)
    Half-Life from Model Lake : 6.996E+006  hours   (2.915E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0105          1.28         1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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