ChemSpider 2D Image | 02X37521XE | C12H14N2

02X37521XE

  • Molecular FormulaC12H14N2
  • Average mass186.253 Da
  • Monoisotopic mass186.115692 Da
  • ChemSpider ID14379

More details:



Featured data source



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

02X37521XE
1,2-Ethanediamine, N1-1-naphthalenyl- [ACD/Index Name]
208-992-9 [EINECS]
551-09-7 [RN]
N-(1-Naphthyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-1,2-ethanediamine [ACD/IUPAC Name]
N-(1-Naphthyl)ethane-1,2-diamine
N-(1-Naphthyl)ethylenediamine
N-(1-Naphtyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N1-(1-naphthyl)-1,2-ethanediamine
More...

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

A2401/0101693 [DBID]
EU-0052653 [DBID]
NCI60_042198 [DBID]
NCI-C03281 [DBID]
NSC9849 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 370.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 209.7±26.8 °C
Index of Refraction: 1.683
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.28
Polar Surface Area: 38 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 163.2±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-006  (Modified Grain method)
    MP  (exp database):  194-198 de deg C
    Subcooled liquid VP: 0.000341 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):  1.46e+004
       log Kow used: 1.82 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L (25 deg C)
        Exper. Ref:  MERCK (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5186.6 mg/L
    Wat Sol (Exper. database match) =  2000.00
       Exper. Ref:  MERCK (1989)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.602E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -8.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5790
   Biowin2 (Non-Linear Model)     :   0.3933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5139  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1900
   Biowin6 (MITI Non-Linear Model):   0.0652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1195
 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):  0.0455 Pa (0.000341 mm Hg)
  Log Koa (Koawin est  ): 10.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-005 
       Octanol/air (Koa) model:  0.00713 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00238 
       Mackay model           :  0.00525 
       Octanol/air (Koa) model:  0.363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.3681 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.127E+004
      Log Koc:  4.052 

 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 = 0.701 (BCF = 5.023)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.435E+007  hours   (5.977E+005 days)
    Half-Life from Model Lake : 1.565E+008  hours   (6.521E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.00058         1.06         1000       
   Water     26.6            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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