ChemSpider 2D Image | (1R,2S)-1,2-Di(1-naphthyl)-1,2-ethanediamine | C22H20N2

(1R,2S)-1,2-Di(1-naphthyl)-1,2-ethanediamine

  • Molecular FormulaC22H20N2
  • Average mass312.408 Da
  • Monoisotopic mass312.162659 Da
  • ChemSpider ID2016600

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2S)-1,2-Di(1-naphthyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
(1R,2S)-1,2-Di(1-naphthyl)-1,2-ethanediamine [ACD/IUPAC Name]
(1R,2S)-1,2-Di(1-naphtyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
1,2-Ethanediamine, 1,2-di-1-naphthalenyl-, (1R,2S)- [ACD/Index Name]
(1R,2S)-1,2-bis(naphthalen-1-yl)ethane-1,2-diamine
(1R,2S)-1,2-Di(naphthalen-1-yl)ethane-1,2-diamine
117106-39-5 [RN]
MESO-1,2-BIS(1-NAPHTHYL)ETHYLENEDIAMINE
MFCD05150370
rel-(1R,2S)-1,2-Di(naphthalen-1-yl)ethane-1,2-diamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 529.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 330.1±28.2 °C
Index of Refraction: 1.723
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.16
ACD/KOC (pH 5.5): 7.38
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 73.96
ACD/KOC (pH 7.4): 470.30
Polar Surface Area: 52 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 260.0±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-010  (Modified Grain method)
    Subcooled liquid VP: 7.28E-008 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):  3.137
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9065
   Biowin2 (Non-Linear Model)     :   0.6883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0552
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0792
 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):  9.71E-006 Pa (7.28E-008 mm Hg)
  Log Koa (Koawin est  ): 15.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.309 
       Octanol/air (Koa) model:  933 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.8739 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.680 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.215E+006
      Log Koc:  6.625 

 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 = 2.382 (BCF = 240.8)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+010  hours   (6.706E+008 days)
    Half-Life from Model Lake : 1.756E+011  hours   (7.316E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       8.07e-006       1.36         1000       
   Water     10.9            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

Click to predict properties on the Chemicalize site


Advertisement