ChemSpider 2D Image | 2215944 | C18H16N2

2215944

  • Molecular FormulaC18H16N2
  • Average mass260.333 Da
  • Monoisotopic mass260.131348 Da
  • ChemSpider ID6080

More details:



Featured data source



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

1,4-Benzenediamine, N,N'-diphenyl-
1,4-Benzenediamine, N1,N4-diphenyl- [ACD/Index Name]
1,4-benzenediamine, N1,N4-diphenyl-
1,4-Bis(phenylamino)benzene
1,4-Dianilinobenzene
200-806-4 [EINECS]
2215944
74-31-7 [RN]
dppd [Formula]
MFCD00003015 [MDL number]
More...

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

DD517SCM92 [DBID]
292265_ALDRICH [DBID]
43148_FLUKA [DBID]
AI3-14323 [DBID]
AI3-22656 [DBID]
BRN 2215944 [DBID]
C14501 [DBID]
CCRIS 3500 [DBID]
HSDB 2894 [DBID]
NCGC00090861-01 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 297.0±13.0 °C
Index of Refraction: 1.694
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 592.47
ACD/KOC (pH 5.5): 3359.30
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 592.60
ACD/KOC (pH 7.4): 3360.04
Polar Surface Area: 24 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 221.5±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-007  (Modified Grain method)
    MP  (exp database):  144 deg C
    BP  (exp database):  220-225 @ 0.5 mm Hg deg C
    VP  (exp database):  6.35E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 9.54E-008 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):  7.353
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.674E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -8.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4123
   Biowin2 (Non-Linear Model)     :   0.2882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2627
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6192
 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):  1.27E-005 Pa (9.54E-008 mm Hg)
  Log Koa (Koawin est  ): 12.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  0.321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.288E+005
      Log Koc:  5.110 

 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 = 2.410 (BCF = 257.3)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.608E+006  hours   (1.92E+005 days)
    Half-Life from Model Lake : 5.027E+007  hours   (2.095E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       0.00159         1.28         1000       
   Water     11.1            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  2.87            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement