ChemSpider 2D Image | Phenylenediamine | C6H8N2

Phenylenediamine

  • Molecular FormulaC6H8N2
  • Average mass108.141 Da
  • Monoisotopic mass108.068748 Da
  • ChemSpider ID13837582

More details:



Featured data source



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

1,2-Benzenediamine [ACD/Index Name] [ACD/IUPAC Name]
1,2-Benzènediamine [French] [ACD/IUPAC Name]
1,2-Benzoldiamin [German] [ACD/IUPAC Name]
1,2-diamino benzene
1,2-diaminobenzene
1,2-Phenylene diamine
1,2-Phenylenediamine
2-aminophenylamine
95-54-5 [RN]
benzene-1,2-diamine
More...

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

275786_ALDRICH [DBID]
78410_FLUKA [DBID]
78411_FLUKA [DBID]
78412_FLUKA [DBID]
C.I. 76010 [DBID]
EK 1700 [DBID]
MFCD00007721 [DBID]
nchembio.2007.33-comp38 [DBID]
P23938_ALDRICH [DBID]
P5412_SIGMA [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 257.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.5±3.0 kJ/mol
Flash Point: 124.9±19.3 °C
Index of Refraction: 1.661
Molar Refractivity: 34.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.04
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.09
ACD/KOC (pH 7.4): 37.10
Polar Surface Area: 52 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 94.0±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) =  0.16
    Log Kow (Exper. database match) =  0.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-005  (Modified Grain method)
    MP  (exp database):  258 dec deg C
    BP  (exp database):  257 deg C
    VP  (exp database):  2.06E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.415 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.215e+004
       log Kow used: 0.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.04e+004 mg/L (35 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41093 mg/L
    Wat Sol (Exper. database match) =  40400.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.73E-010  atm-m3/mole
   Group Method:   8.88E-010  atm-m3/mole
   Exper Database: 7.20E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.163E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.15  (exp database)
  Log Kaw used:  -6.531  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2286
   Biowin2 (Non-Linear Model)     :   0.0878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6903  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4750  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1079
   Biowin6 (MITI Non-Linear Model):   0.0712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1013
 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):  55.3 Pa (0.415 mm Hg)
  Log Koa (Koawin est  ): 6.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-008 
       Octanol/air (Koa) model:  1.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-006 
       Mackay model           :  4.34E-006 
       Octanol/air (Koa) model:  9.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.3599 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.728 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.15E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.04
      Log Koc:  1.869 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.15 (expkow database)

 Volatilization from Water:
    Henry LC:  7.2E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 8.456E+004  hours   (3523 days)
    Half-Life from Model Lake : 9.226E+005  hours   (3.844E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0548          1.46         1000       
   Water     49              900          1000       
   Soil      50.9            1.8e+003     1000       
   Sediment  0.0953          8.1e+003     0          
     Persistence Time: 752 hr




                    

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