ChemSpider 2D Image | N,N-Dimethyl-1,4-benzenediamine | C8H12N2

N,N-Dimethyl-1,4-benzenediamine

  • Molecular FormulaC8H12N2
  • Average mass136.194 Da
  • Monoisotopic mass136.100052 Da
  • ChemSpider ID13884246

More details:



Featured data source



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

1,4-Benzenediamine, N1,N1-dimethyl- [ACD/Index Name]
99-98-9 [RN]
N,N-Dimethyl-1,4-benzenediamine [ACD/IUPAC Name]
N,N-Diméthyl-1,4-benzènediamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-1,4-benzoldiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1,4-phenylenediamine
N,N-Dimethylbenzene-1,4-diamine
N,N-DIMETHYL-P-PHENYLENEDIAMINE
(4-aminophenyl)dimethylamine
1, 4-Benzenediamine, N,N-dimethyl-
More...

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

193992_ALDRICH [DBID]
98-08-8 [DBID] [RN]
C.I. 76075 [DBID]
NSC 1493 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 262.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.607
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.69
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 3.92
ACD/KOC (pH 7.4): 90.16
Polar Surface Area: 29 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 129.7±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000169  (Modified Grain method)
    MP  (exp database):  205 dec deg C
    BP  (exp database):  263 deg C
    Subcooled liquid VP: 0.0136 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):  7380
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11787 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.104E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -5.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2437
   Biowin2 (Non-Linear Model)     :   0.0450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0981
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0575
 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):  1.81 Pa (0.0136 mm Hg)
  Log Koa (Koawin est  ): 7.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-006 
       Octanol/air (Koa) model:  3.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.98E-005 
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.000282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.8
      Log Koc:  2.096 

 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 = 0.265 (BCF = 1.842)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.255E+004  hours   (939.7 days)
    Half-Life from Model Lake : 2.461E+005  hours   (1.025E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.0776          1.27         1000       
   Water     43.8            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0991          8.1e+003     0          
     Persistence Time: 702 hr




                    

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