ChemSpider 2D Image | 2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol | C13H20ClNO

2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol

  • Molecular FormulaC13H20ClNO
  • Average mass241.757 Da
  • Monoisotopic mass241.123337 Da
  • ChemSpider ID432

More details:

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

1-(3-Chlorophenyl)-2-[(2-methyl-2-propanyl)amino]-1-propanol [ACD/IUPAC Name]
1-(3-Chlorophényl)-2-[(2-méthyl-2-propanyl)amino]-1-propanol [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-2-[(2-methyl-2-propanyl)amino]-1-propanol [German] [ACD/IUPAC Name]
119802-68-5 [RN]
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-ol
3-Chloro-α-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol
Benzenemethanol, 3-chloro-α-[1-[(1,1-dimethylethyl)amino]ethyl]- [ACD/Index Name]
(R*,R*)-3-Chloro-α-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol
(R*,S*)-3-Chloro-α-[1-[(1,1-dimethylethyl)amino]ethyl]benzenemethanol
1217684-77-9 [RN]
More...

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

CPD-3482 [DBID]
CPD-3484 [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: 347.2±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 163.8±23.7 °C
Index of Refraction: 1.527
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.36
Polar Surface Area: 32 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 224.2±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-006  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  1350
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8322.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.097E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -8.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5787
   Biowin2 (Non-Linear Model)     :   0.1262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2352
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4231
 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):  0.00481 Pa (3.61E-005 mm Hg)
  Log Koa (Koawin est  ): 10.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000623 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.022 
       Mackay model           :  0.0475 
       Octanol/air (Koa) model:  0.61 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.6067 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0348 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.8
      Log Koc:  2.734 

 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 = 0.721 (BCF = 5.261)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.069E+006  hours   (2.529E+005 days)
    Half-Life from Model Lake : 6.621E+007  hours   (2.759E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.00121         2.63         1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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