ChemSpider 2D Image | N-Ethyl-1-naphthylamine | C12H13N

N-Ethyl-1-naphthylamine

  • Molecular FormulaC12H13N
  • Average mass171.238 Da
  • Monoisotopic mass171.104797 Da
  • ChemSpider ID60394

More details:

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

118-44-5 [RN]
1-Naphthalenamine, N-ethyl- [ACD/Index Name]
204-250-3 [EINECS]
N-Éthyl-1-naphtalénamine [French] [ACD/IUPAC Name]
N-Ethyl-1-naphthalenamine [ACD/IUPAC Name]
N-Ethyl-1-naphthalinamin [German] [ACD/IUPAC Name]
N-Ethyl-1-naphthylamine
n-ethylnaphthalen-1-amine
α-Ethylaminonaphthalene
"1-NAPHTHALENAMINE, N-ETHYL-"
More...

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

MFCD00003880 [DBID]
04540_FLUKA [DBID]
04550_FLUKA [DBID]
102709_ALDRICH [DBID]
AI3-20321 [DBID]
NSC 8636 [DBID]
NSC8636 [DBID]
ZINC01648151 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 308.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 148.7±14.7 °C
Index of Refraction: 1.652
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 123.62
ACD/KOC (pH 5.5): 991.46
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 174.01
ACD/KOC (pH 7.4): 1395.61
Polar Surface Area: 12 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 159.5±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) =  3.29
    Log Kow (Exper. database match) =  3.45
       Exper. Ref:  Chem Inspect Test Inst (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000594  (Modified Grain method)
    BP  (exp database):  305 deg C
    Subcooled liquid VP: 0.0015 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):  68.65
       log Kow used: 3.45 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  110 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.825 mg/L
    Wat Sol (Exper. database match) =  110.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (exp database)
  Log Kaw used:  -4.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4323
   Biowin2 (Non-Linear Model)     :   0.2092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1524
   Biowin6 (MITI Non-Linear Model):   0.0867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1633
 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):  0.2 Pa (0.0015 mm Hg)
  Log Koa (Koawin est  ): 8.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  3.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.00249 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8535 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00087 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8133
      Log Koc:  3.910 

 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 = 1.957 (BCF = 90.47)
       log Kow used: 3.45 (expkow database)

 Volatilization from Water:
    Henry LC:  5.42E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1415  hours   (58.95 days)
    Half-Life from Model Lake : 1.555E+004  hours   (647.7 days)

 Removal In Wastewater Treatment:
    Total removal:              11.97  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.055           1.23         1000       
   Water     18.2            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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