ChemSpider 2D Image | DD1752100 | C16H20N2

DD1752100

  • Molecular FormulaC16H20N2
  • Average mass240.343 Da
  • Monoisotopic mass240.162643 Da
  • ChemSpider ID9321

More details:

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

[1,1'-Biphenyl]-4,4'-diamine, N,N,N',N'-tetramethyl-
[1,1'-Biphenyl]-4,4'-diamine, N4,N4,N4',N4'-tetramethyl- [ACD/Index Name]
206-676-5 [EINECS]
366-29-0 [RN]
DD1752100
MFCD00008310
N,N,N',N'-Tetramethyl-4,4'-biphenyldiamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetramethyl-4,4'-biphenyldiamine [ACD/IUPAC Name]
N,N,N',N'-Tétraméthyl-4,4'-biphényldiamine [French] [ACD/IUPAC Name]
N,N,N',N'-TETRAMETHYLBENZIDINE
More...

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

AI3-61957 [DBID]
CCRIS 1000 [DBID]
ChemDiv2_000092 [DBID]
NSC 433 [DBID]
NSC433 [DBID]
T5513_SIGMA [DBID]
ZINC00074108 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 387.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 173.4±13.8 °C
Index of Refraction: 1.605
Molar Refractivity: 79.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 96.15
ACD/KOC (pH 5.5): 563.82
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 499.00
ACD/KOC (pH 7.4): 2926.09
Polar Surface Area: 6 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 230.7±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-006  (Modified Grain method)
    MP  (exp database):  194 deg C
    Subcooled liquid VP: 0.000108 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):  8.228
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.957E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -5.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2226
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1584  (months      )
   Biowin4 (Primary Survey Model) :   2.9250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1052
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3954
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 9.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  0.000736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.0556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0592 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8116
      Log Koc:  3.909 

 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 = 2.466 (BCF = 292.7)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8646  hours   (360.3 days)
    Half-Life from Model Lake : 9.445E+004  hours   (3936 days)

 Removal In Wastewater Treatment:
    Total removal:              35.33  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.97  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       0.0326          1.25         1000       
   Water     12.9            1.44e+003    1000       
   Soil      82              2.88e+003    1000       
   Sediment  5.05            1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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