ChemSpider 2D Image | 1-({2-[(5-Chloro-2-methoxybenzyl)amino]ethyl}amino)-2-propanol | C13H21ClN2O2

1-({2-[(5-Chloro-2-methoxybenzyl)amino]ethyl}amino)-2-propanol

  • Molecular FormulaC13H21ClN2O2
  • Average mass272.771 Da
  • Monoisotopic mass272.129150 Da
  • ChemSpider ID3910655

More details:






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

1-({2-[(5-Chlor-2-methoxybenzyl)amino]ethyl}amino)-2-propanol [German] [ACD/IUPAC Name]
1-({2-[(5-Chloro-2-methoxybenzyl)amino]ethyl}amino)-2-propanol [ACD/IUPAC Name]
1-({2-[(5-Chloro-2-méthoxybenzyl)amino]éthyl}amino)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-[[2-[[(5-chloro-2-methoxyphenyl)methyl]amino]ethyl]amino]- [ACD/Index Name]
1-({2-[(5-chloro-2-methoxybenzyl)amino]ethyl}amino)propan-2-ol
1-[(2-{[(5-CHLORO-2-METHOXYPHENYL)METHYL]AMINO}ETHYL)AMINO]PROPAN-2-OL
1-[2-(5-Chloro-2-methoxy-benzylamino)-ethylamino]-propan-2-ol
1-[2-[(5-chloro-2-methoxyphenyl)methylamino]ethylamino]propan-2-ol
892588-26-0 [RN]
AC1NGFPQ
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 418.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 206.7±27.3 °C
Index of Refraction: 1.535
Molar Refractivity: 74.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.60
Polar Surface Area: 54 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 239.7±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-006 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):  1.727e+004
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0419e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.742E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -13.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0336
   Biowin2 (Non-Linear Model)     :   0.9374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5405  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3971
   Biowin6 (MITI Non-Linear Model):   0.0873
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5585
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 14.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  81.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.8761 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  357.3
      Log Koc:  2.553 

 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 = -0.433 (BCF = 0.3687)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.482E+011  hours   (3.534E+010 days)
    Half-Life from Model Lake : 9.253E+012  hours   (3.856E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.72e-008       1.4          1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.09e+003 hr




                    

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