ChemSpider 2D Image | 4-{[2-(2-Cyclohexen-1-yl)ethyl]amino}-1-butanol | C12H23NO

4-{[2-(2-Cyclohexen-1-yl)ethyl]amino}-1-butanol

  • Molecular FormulaC12H23NO
  • Average mass197.317 Da
  • Monoisotopic mass197.177963 Da
  • ChemSpider ID17575717

More details:






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

1-Butanol, 4-[[2-(2-cyclohexen-1-yl)ethyl]amino]- [ACD/Index Name]
4-{[2-(2-Cyclohexen-1-yl)ethyl]amino}-1-butanol [ACD/IUPAC Name]
4-{[2-(2-Cyclohexen-1-yl)ethyl]amino}-1-butanol [German] [ACD/IUPAC Name]
4-{[2-(2-Cyclohexén-1-yl)éthyl]amino}-1-butanol [French] [ACD/IUPAC Name]
4-{[2-(Cyclohex-2-en-1-yl)ethyl]amino}butan-1-ol
4-((2-(cyclohex-2-en-1-yl)ethyl)amino)butan-1-ol
4-(2-cyclohex-2-en-1-ylethylamino)butan-1-ol
4-[(2-cyclohex-2-en-1-ylethyl)amino]butan-1-ol
4-[(2-cyclohex-2-enylethyl)amino]butan-1-ol
923526-83-4 [RN]

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

MFCD09055136 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 307.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.6±6.0 kJ/mol
Flash Point: 85.8±13.8 °C
Index of Refraction: 1.487
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 209.7±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-005  (Modified Grain method)
    Subcooled liquid VP: 7.08E-005 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):  1619
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6441.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.234E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -6.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9662
   Biowin2 (Non-Linear Model)     :   0.9194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9475  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7000
   Biowin6 (MITI Non-Linear Model):   0.6820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8344
 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):  0.00944 Pa (7.08E-005 mm Hg)
  Log Koa (Koawin est  ): 9.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000318 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0248 
       Octanol/air (Koa) model:  0.0815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.0780 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0181 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  348
      Log Koc:  2.542 

 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 = 1.512 (BCF = 32.51)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.051E+005  hours   (8546 days)
    Half-Life from Model Lake : 2.238E+006  hours   (9.323E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0374          0.749        1000       
   Water     21.3            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.281           3.24e+003    0          
     Persistence Time: 579 hr




                    

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