ChemSpider 2D Image | 2-[(2,4-Dichlorobenzyl)amino]-2-methyl-1,3-propanediol | C11H15Cl2NO2

2-[(2,4-Dichlorobenzyl)amino]-2-methyl-1,3-propanediol

  • Molecular FormulaC11H15Cl2NO2
  • Average mass264.148 Da
  • Monoisotopic mass263.047974 Da
  • ChemSpider ID801897

More details:

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

1,3-Propanediol, 2-[[(2,4-dichlorophenyl)methyl]amino]-2-methyl- [ACD/Index Name]
2-[(2,4-Dichlorbenzyl)amino]-2-methyl-1,3-propandiol [German] [ACD/IUPAC Name]
2-[(2,4-Dichlorobenzyl)amino]-2-methyl-1,3-propanediol [ACD/IUPAC Name]
2-[(2,4-Dichlorobenzyl)amino]-2-méthyl-1,3-propanediol [French] [ACD/IUPAC Name]
2-(2,4-Dichloro-benzylamino)-2-methyl-propane-1,3-diol
2-[(2,4-dichlorobenzyl)amino]-2-methylpropane-1,3-diol
2-[(2,4-dichlorophenyl)methylamino]-2-methylpropane-1,3-diol
875001-84-6 [RN]
AC1LJ7ND
AGN-PC-0JY1PW
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 425.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 211.1±27.3 °C
    Index of Refraction: 1.577
    Molar Refractivity: 66.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 6.55
    ACD/KOC (pH 5.5): 72.94
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 50.48
    ACD/KOC (pH 7.4): 561.86
    Polar Surface Area: 52 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 199.5±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-008  (Modified Grain method)
    Subcooled liquid VP: 3.4E-007 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):  1912
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.508E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -10.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5443
   Biowin2 (Non-Linear Model)     :   0.0411
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4300
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1811
 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):  4.53E-005 Pa (3.4E-007 mm Hg)
  Log Koa (Koawin est  ): 12.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.705 
       Mackay model           :  0.841 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3508 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.773 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.21
      Log Koc:  1.327 

 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 = 0.473 (BCF = 2.968)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.119E+008  hours   (1.716E+007 days)
    Half-Life from Model Lake : 4.494E+009  hours   (1.872E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       7.45e-005       3.16         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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