ChemSpider 2D Image | 3-(2-Chloro-benzylamino)-propan-1-ol | C10H14ClNO

3-(2-Chloro-benzylamino)-propan-1-ol

  • Molecular FormulaC10H14ClNO
  • Average mass199.677 Da
  • Monoisotopic mass199.076385 Da
  • ChemSpider ID2404272

More details:

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

1-Propanol, 3-[[(2-chlorophenyl)methyl]amino]- [ACD/Index Name]
3-(2-Chloro-benzylamino)-propan-1-ol
3-[(2-Chlorbenzyl)amino]-1-propanol [German] [ACD/IUPAC Name]
3-[(2-Chlorobenzyl)amino]-1-propanol [ACD/IUPAC Name]
3-[(2-Chlorobenzyl)amino]-1-propanol [French] [ACD/IUPAC Name]
3-[(2-chlorobenzyl)amino]propan-1-ol
3-{[(2-chlorophenyl)methyl]amino}propan-1-ol
69739-55-5 [RN]
[69739-55-5] [RN]
3-((2-chlorobenzyl)amino)propan-1-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05372451 [DBID]
MFCD05863666 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 321.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 59.5±3.0 kJ/mol
    Flash Point: 148.3±23.7 °C
    Index of Refraction: 1.548
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): -1.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 9.78
    Polar Surface Area: 32 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 173.5±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-005  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  1.59e+004
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.479E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -8.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7826
   Biowin2 (Non-Linear Model)     :   0.5952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5670  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4441
   Biowin6 (MITI Non-Linear Model):   0.2509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4328
 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):  0.00729 Pa (5.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000411 
       Octanol/air (Koa) model:  0.0047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0146 
       Mackay model           :  0.0319 
       Octanol/air (Koa) model:  0.273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.6152 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  169.1
      Log Koc:  2.228 

 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 = -0.043 (BCF = 0.9052)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.291E+007  hours   (5.378E+005 days)
    Half-Life from Model Lake : 1.408E+008  hours   (5.867E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.000695        2.87         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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