ChemSpider 2D Image | 2,2'-[(3,4-Dichlorobenzyl)imino]diethanol | C11H15Cl2NO2

2,2'-[(3,4-Dichlorobenzyl)imino]diethanol

  • Molecular FormulaC11H15Cl2NO2
  • Average mass264.148 Da
  • Monoisotopic mass263.047974 Da
  • ChemSpider ID685495

More details:

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

2,2'-[(3,4-Dichlorbenzyl)imino]diethanol [German] [ACD/IUPAC Name]
2,2'-[(3,4-Dichlorobenzyl)imino]diethanol [ACD/IUPAC Name]
2,2'-[(3,4-Dichlorobenzyl)imino]diéthanol [French] [ACD/IUPAC Name]
Ethanol, 2,2'-[[(3,4-dichlorophenyl)methyl]imino]bis- [ACD/Index Name]
2-([(3,4-DICHLOROPHENYL)METHYL](2-HYDROXYETHYL)AMINO)ETHAN-1-OL
2-{[(3,4-dichlorophenyl)methyl](2-hydroxyethyl)amino}ethan-1-ol
60876-94-0 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL1240992/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 403.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 197.7±27.3 °C
Index of Refraction: 1.584
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 2.04
ACD/KOC (pH 5.5): 27.40
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 24.42
ACD/KOC (pH 7.4): 328.20
Polar Surface Area: 44 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 197.9±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-008  (Modified Grain method)
    Subcooled liquid VP: 3.14E-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):  1.063e+004
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.534E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -9.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3691
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3427
   Biowin6 (MITI Non-Linear Model):   0.0820
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9675
 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):  4.19E-005 Pa (3.14E-007 mm Hg)
  Log Koa (Koawin est  ): 11.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  0.0488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.3711 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.48
      Log Koc:  1.290 

 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 = -0.199 (BCF = 0.632)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.498E+008  hours   (1.041E+007 days)
    Half-Life from Model Lake : 2.725E+009  hours   (1.135E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.000174        2.44         1000       
   Water     33.1            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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