ChemSpider 2D Image | N,N'-Diphenylethane-1,2-diamine | C14H16N2

N,N'-Diphenylethane-1,2-diamine

  • Molecular FormulaC14H16N2
  • Average mass212.290 Da
  • Monoisotopic mass212.131348 Da
  • ChemSpider ID60747

More details:

Featured data source
The Merck Index Online

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

1,2-Ethanediamine, N1,N2-diphenyl- [ACD/Index Name]
150-61-8 [RN]
205-765-6 [EINECS]
N,N′-Diphenylethylenediamine
N,N'-Diphenyl-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Diphenyl-1,2-ethanediamine
N,N'-Diphényl-1,2-éthanediamine [French] [ACD/IUPAC Name]
N,N'-Diphenylethane-1,2-diamine [ACD/IUPAC Name]
N,N'-Diphenylethylenediamine
N,N'-Ethylenedianiline
More...

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

646740 [Beilstein] [DBID]
PXK7AM35L2 [DBID]
BRN 0646740 [DBID]
D27004_ALDRICH [DBID]
Maybridge1_002161 [DBID]
NSC 3507 [DBID]
NSC 8719 [DBID]
NSC8719 [DBID]
UNII:PXK7AM35L2 [DBID]
UNII-PXK7AM35L2 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 410.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 267.5±15.8 °C
Index of Refraction: 1.658
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 101.84
ACD/KOC (pH 5.5): 915.54
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.85
ACD/KOC (pH 7.4): 1050.46
Polar Surface Area: 24 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 189.2±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-005  (Modified Grain method)
    MP  (exp database):  74 deg C
    Subcooled liquid VP: 0.000268 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):  124.8
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.064E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -7.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4352
   Biowin2 (Non-Linear Model)     :   0.4448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0538
   Biowin6 (MITI Non-Linear Model):   0.0181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1855
 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):  0.0357 Pa (0.000268 mm Hg)
  Log Koa (Koawin est  ): 10.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-005 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00302 
       Mackay model           :  0.00667 
       Octanol/air (Koa) model:  0.553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6840 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6683
      Log Koc:  3.825 

 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 = 1.537 (BCF = 34.44)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.708E+006  hours   (1.128E+005 days)
    Half-Life from Model Lake : 2.954E+007  hours   (1.231E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       0.00239         2.41         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.25            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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