ChemSpider 2D Image | 9,10-Diaminophenanthrene | C14H12N2

9,10-Diaminophenanthrene

  • Molecular FormulaC14H12N2
  • Average mass208.258 Da
  • Monoisotopic mass208.100052 Da
  • ChemSpider ID87178

More details:

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

258-490-9 [EINECS]
53348-04-2 [RN]
9,10-Diaminophenanthrene
9,10-Phenanthrendiamin [German] [ACD/IUPAC Name]
9,10-Phenanthrenediamine [ACD/Index Name] [ACD/IUPAC Name]
9,10-Phénanthrènediamine [French] [ACD/IUPAC Name]
MFCD00001178 [MDL number]
phenanthrene-9,10-diamine
"PHENANTHRENE-9,10-DIAMINE"
(4-Hydroxyphenyl)thiourea
More...

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

D22908_ALDRICH [DBID]
NSC80191 [DBID]
ZINC00404345 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 457.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 276.6±22.6 °C
Index of Refraction: 1.817
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 54.68
ACD/KOC (pH 5.5): 549.97
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 78.45
ACD/KOC (pH 7.4): 789.01
Polar Surface Area: 52 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 162.2±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.91E-006 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):  22.08
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-012  atm-m3/mole
   Group Method:   4.25E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.209E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -9.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1809
   Biowin2 (Non-Linear Model)     :   0.0227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1571
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4830
 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):  0.000521 Pa (3.91E-006 mm Hg)
  Log Koa (Koawin est  ): 12.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00575 
       Octanol/air (Koa) model:  0.303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.96 

 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): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.812E+004
      Log Koc:  4.764 

 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 = 1.233 (BCF = 17.12)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.988E+008  hours   (8.284E+006 days)
    Half-Life from Model Lake : 2.169E+009  hours   (9.037E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       4.4e-005        1.28         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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