ChemSpider 2D Image | 1-(4-Chlorophenyl)-4-(dimethylamino)-2,3-dimethyl-2-butanol | C14H22ClNO

1-(4-Chlorophenyl)-4-(dimethylamino)-2,3-dimethyl-2-butanol

  • Molecular FormulaC14H22ClNO
  • Average mass255.784 Da
  • Monoisotopic mass255.138992 Da
  • ChemSpider ID21235349

More details:






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

1-(4-Chlorophenyl)-4-(dimethylamino)-2,3-dimethyl-2-butanol [ACD/IUPAC Name]
1-(4-Chlorophényl)-4-(diméthylamino)-2,3-diméthyl-2-butanol [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-4-(dimethylamino)-2,3-dimethyl-2-butanol [German] [ACD/IUPAC Name]
Benzeneethanol, 4-chloro-α-[2-(dimethylamino)-1-methylethyl]-α-methyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 356.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 169.6±25.1 °C
Index of Refraction: 1.530
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 10.42
Polar Surface Area: 23 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 238.4±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-006  (Modified Grain method)
    BP  (exp database):  179.5 @ 12 mm Hg deg C
    Subcooled liquid VP: 2.94E-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):  416.4
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1689.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-010  atm-m3/mole
   Group Method:   1.62E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.424E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -7.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1088
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8855  (months      )
   Biowin4 (Primary Survey Model) :   2.8034  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0823
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9369
 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):  0.00392 Pa (2.94E-005 mm Hg)
  Log Koa (Koawin est  ): 11.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000765 
       Octanol/air (Koa) model:  0.0289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0269 
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  0.698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3256 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  765.5
      Log Koc:  2.884 

 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 = 1.762 (BCF = 57.77)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  5.78E+006  hours   (2.408E+005 days)
    Half-Life from Model Lake : 6.306E+007  hours   (2.627E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000818        2.72         1000       
   Water     9.98            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.405           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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