ChemSpider 2D Image | 1,8-Diaminonaphthalene | C10H10N2

1,8-Diaminonaphthalene

  • Molecular FormulaC10H10N2
  • Average mass158.200 Da
  • Monoisotopic mass158.084396 Da
  • ChemSpider ID61381

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

1,8-diamino naphthalene
1,8-diaminonaftaleno [Portuguese]
1,8-Diaminonaphthalene
1,8-Naphtalènediamine [French] [ACD/IUPAC Name]
1,8-Naphthalenediamine [ACD/Index Name] [ACD/IUPAC Name]
1,8-Naphthalindiamin [German] [ACD/IUPAC Name]
207-529-8 [EINECS]
479-27-6 [RN]
Naphthalene-1,8-diamine
(8-amino-1-naphthyl)amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33170_FLUKA [DBID]
33180_FLUKA [DBID]
AI3-03804 [DBID]
D21405_ALDRICH [DBID]
NSC 6081 [DBID]
NSC6081 [DBID]
ZINC00388487 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 352.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 198.7±21.8 °C
Index of Refraction: 1.757
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.54
ACD/KOC (pH 5.5): 100.28
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.95
ACD/KOC (pH 7.4): 109.24
Polar Surface Area: 52 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 128.1±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) =  1.34
    Log Kow (Exper. database match) =  1.78
       Exper. Ref:  Schultz,TW & Applehans,FM (1985)
    Log Kow (Exper. database match) =  0.89
       Exper. Ref:  Schultz,TW & Applehans,FM (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-006  (Modified Grain method)
    MP  (exp database):  190 deg C
    BP  (exp database):  205 @ 12 mm Hg deg C
    Subcooled liquid VP: 0.000199 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):  1.212e+004
       log Kow used: 0.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  850 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)
     Water Sol (Exper. database match) =  380 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1065 mg/L
    Wat Sol (Exper. database match) =  850.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)
    Wat Sol (Exper. database match) =  380.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-011  atm-m3/mole
   Group Method:   6.14E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.389E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (exp database)
  Log Kaw used:  -8.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2047
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0246
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2921
 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):  0.0265 Pa (0.000199 mm Hg)
  Log Koa (Koawin est  ): 9.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000113 
       Octanol/air (Koa) model:  0.00071 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00407 
       Mackay model           :  0.00896 
       Octanol/air (Koa) model:  0.0537 

 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): 0.00652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5022
      Log Koc:  3.701 

 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: 0.89 (expkow database)

 Volatilization from Water:
    Henry LC:  6.14E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.199E+007  hours   (4.997E+005 days)
    Half-Life from Model Lake : 1.308E+008  hours   (5.452E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000828        1.28         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0865          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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