ChemSpider 2D Image | BUTYL[2-(4-CHLOROPHENOXY)ETHYL]AMINE | C12H18ClNO

BUTYL[2-(4-CHLOROPHENOXY)ETHYL]AMINE

  • Molecular FormulaC12H18ClNO
  • Average mass227.730 Da
  • Monoisotopic mass227.107697 Da
  • ChemSpider ID1692115

More details:

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

1-Butanamine, N-[2-(4-chlorophenoxy)ethyl]- [ACD/Index Name]
67746-96-7 [RN]
BUTYL[2-(4-CHLOROPHENOXY)ETHYL]AMINE
N-[2-(4-Chlorophenoxy)ethyl]-1-butanamine [ACD/IUPAC Name]
N-[2-(4-Chlorophénoxy)éthyl]-1-butanamine [French] [ACD/IUPAC Name]
N-[2-(4-Chlorphenoxy)ethyl]-1-butanamin [German] [ACD/IUPAC Name]
[67746-96-7] [RN]
1051381-55-5 [RN]
MFCD02633086 [MDL number]
N-(2-(4-chlorophenoxy)ethyl)butan-1-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 321.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 148.4±22.3 °C
Index of Refraction: 1.508
Molar Refractivity: 64.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 2.55
ACD/KOC (pH 7.4): 18.24
Polar Surface Area: 21 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 216.7±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000473  (Modified Grain method)
    Subcooled liquid VP: 0.00157 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):  230.5
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-007  atm-m3/mole
   Group Method:   6.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.149E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -5.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8509
   Biowin2 (Non-Linear Model)     :   0.9508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7540  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5497
   Biowin6 (MITI Non-Linear Model):   0.3584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1400
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.209 Pa (0.00157 mm Hg)
  Log Koa (Koawin est  ): 8.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  0.000173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000517 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1012 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4238
      Log Koc:  3.627 

 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 = 2.132 (BCF = 135.5)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1441  hours   (60.02 days)
    Half-Life from Model Lake : 1.584E+004  hours   (660.1 days)

 Removal In Wastewater Treatment:
    Total removal:              17.84  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.21            2.14         1000       
   Water     24.2            360          1000       
   Soil      74              720          1000       
   Sediment  1.56            3.24e+003    0          
     Persistence Time: 470 hr

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