ChemSpider 2D Image | N-Butylnaphthalen-1-amine | C14H17N

N-Butylnaphthalen-1-amine

  • Molecular FormulaC14H17N
  • Average mass199.292 Da
  • Monoisotopic mass199.136093 Da
  • ChemSpider ID192192

More details:

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

1-Naphthalenamine, N-butyl- [ACD/Index Name]
2718494 [Beilstein]
6281-00-1 [RN]
L66J BM4 [WLN]
N-Butyl-1-naphtalénamine [French] [ACD/IUPAC Name]
N-Butyl-1-naphthalenamine
N-Butyl-1-naphthalinamin [German] [ACD/IUPAC Name]
N-Butylnaphthalen-1-amine [ACD/IUPAC Name]
Butylnaphthalen-1-ylamine
MFCD03211108 [MDL number]
More...

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

CCRIS 4693 [DBID]
NSC6195 [DBID]
ZINC01693324 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 336.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 165.6±14.7 °C
Index of Refraction: 1.620
Molar Refractivity: 67.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 831.12
ACD/KOC (pH 5.5): 3927.82
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1119.76
ACD/KOC (pH 7.4): 5291.94
Polar Surface Area: 12 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 192.5±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000136  (Modified Grain method)
    Subcooled liquid VP: 0.000536 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):  9.904
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.601E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -4.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5273
   Biowin2 (Non-Linear Model)     :   0.5288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9221  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1677
   Biowin6 (MITI Non-Linear Model):   0.0907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4291
 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):  0.0715 Pa (0.000536 mm Hg)
  Log Koa (Koawin est  ): 8.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2E-005 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00151 
       Mackay model           :  0.00335 
       Octanol/air (Koa) model:  0.00927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.4132 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.767E+004
      Log Koc:  4.442 

 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 = 2.590 (BCF = 389)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      866.9  hours   (36.12 days)
    Half-Life from Model Lake :       9576  hours   (399 days)

 Removal In Wastewater Treatment:
    Total removal:              43.67  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.117           1.2          1000       
   Water     23              360          1000       
   Soil      71.5            720          1000       
   Sediment  5.3             3.24e+003    0          
     Persistence Time: 485 hr

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