ChemSpider 2D Image | 4-(Cyclohexylamino)-1-(1-naphthyloxy)-2-butanol | C20H27NO2

4-(Cyclohexylamino)-1-(1-naphthyloxy)-2-butanol

  • Molecular FormulaC20H27NO2
  • Average mass313.434 Da
  • Monoisotopic mass313.204193 Da
  • ChemSpider ID38537

More details:

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

2-Butanol, 4-(cyclohexylamino)-1-(1-naphthalenyloxy)- [ACD/Index Name]
4-(Cyclohexylamino)-1-(1-naphthyloxy)-2-butanol [ACD/IUPAC Name]
4-(Cyclohexylamino)-1-(1-naphthyloxy)-2-butanol [German] [ACD/IUPAC Name]
4-(Cyclohexylamino)-1-(1-naphtyloxy)-2-butanol [French] [ACD/IUPAC Name]
2-Butanol, 4-(cyclohexylamino)-1-(1-naphthyloxy)-
4-(cyclohexylamino)-1-(1-naphthalenyloxy)-2-butanol
4-(CYCLOHEXYLAMINO)-1-(NAPHTHALEN-1-YLOXY)BUTAN-2-OL
4-(Cyclohexylamino)-1-(naphthalenyloxy)-2-butanol
57281-35-3 [RN]
Chinoin 103

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

BRN 2946287 [DBID]
TE 176 [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: 506.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 260.2±27.3 °C
Index of Refraction: 1.594
Molar Refractivity: 95.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.92
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.16
Polar Surface Area: 41 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 281.2±5.0 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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-010  (Modified Grain method)
    Subcooled liquid VP: 8.56E-009 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):  16.54
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.757E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0428
   Biowin2 (Non-Linear Model)     :   0.9541
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4355
   Biowin6 (MITI Non-Linear Model):   0.1981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0076
 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):  1.14E-006 Pa (8.56E-009 mm Hg)
  Log Koa (Koawin est  ): 14.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63 
       Octanol/air (Koa) model:  155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.8784 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.560 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3446
      Log Koc:  3.537 

 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 = 2.076 (BCF = 119.1)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.51E+008  hours   (3.962E+007 days)
    Half-Life from Model Lake : 1.037E+010  hours   (4.323E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.000899        0.785        1000       
   Water     10.3            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  6.88            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

Click to predict properties on the Chemicalize site


Advertisement