ChemSpider 2D Image | 5,5',6,6',7,7',8,8'-Octahydro-1,1'-binaphthalene-2,2'-diamine | C20H24N2

5,5',6,6',7,7',8,8'-Octahydro-1,1'-binaphthalene-2,2'-diamine

  • Molecular FormulaC20H24N2
  • Average mass292.418 Da
  • Monoisotopic mass292.193939 Da
  • ChemSpider ID8123627

More details:






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

[1,1'-Binaphthalene]-2,2'-diamine, 5,5',6,6',7,7',8,8'-octahydro- [ACD/Index Name]
5,5',6,6',7,7',8,8'-Octahydro-1,1'-binaphtalène-2,2'-diamine [French] [ACD/IUPAC Name]
5,5',6,6',7,7',8,8'-Octahydro-1,1'-binaphthalene-2,2'-diamine [ACD/IUPAC Name]
5,5',6,6',7,7',8,8'-Octahydro-1,1'-binaphthalin-2,2'-diamin [German] [ACD/IUPAC Name]
(1R)-5,5',6,6',7,7',8,8'-Octahydro-[1,1'-Binaphthalene]-2,2'-diamine
(1S)-5,5',6,6',7,7',8,8'-Octahydro-[1,1'-Binaphthalene]-2,2'-diamine
(R)-5,5',6,6',7,7',8,8'-Octahydro-[1,1'-binaphthalene]-2,2'-diamine
(R)-5,5',6,6',7,7',8,8'-OCTAHYDRO-[1,1'-BINAPHTHALENE]-2,2'-DIAMINE,
(S)-5,5',6,6',7,7',8,8'-octahydro-[1,1'-binaphthalene]-2,2'-diamine
1640227-33-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 522.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 324.7±29.6 °C
Index of Refraction: 1.656
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1197.75
ACD/KOC (pH 5.5): 5308.02
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1407.17
ACD/KOC (pH 7.4): 6236.10
Polar Surface Area: 52 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 252.9±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-008  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  17.55
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  421.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -6.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9160
   Biowin2 (Non-Linear Model)     :   0.7457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5124  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0913
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0635
 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):  0.000243 Pa (1.82E-006 mm Hg)
  Log Koa (Koawin est  ): 11.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.0261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.309 
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  0.676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 377.8963 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.379 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    42.601250 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.737 Min
   Fraction sorbed to airborne particulates (phi): 0.403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.249E+005
      Log Koc:  5.352 

 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 = 2.814 (BCF = 650.9)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.199E+005  hours   (4996 days)
    Half-Life from Model Lake : 1.308E+006  hours   (5.451E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.0114          0.331        1000       
   Water     14.3            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  12.3            8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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