ChemSpider 2D Image | 2,3-DCPE | C11H15Cl2NO2

2,3-DCPE

  • Molecular FormulaC11H15Cl2NO2
  • Average mass264.148 Da
  • Monoisotopic mass263.047974 Da
  • ChemSpider ID1684415

More details:

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

2-((3-(2,3-dichlorophenoxy)propyl)amino)ethanol
2,3-DCPE
2-[3-(2,3-dichlorophenoxy)propylamino]ethanol
2-{[3-(2,3-Dichlorophenoxy)propyl]amino}ethanol [ACD/IUPAC Name]
2-{[3-(2,3-Dichlorophénoxy)propyl]amino}éthanol [French] [ACD/IUPAC Name]
2-{[3-(2,3-Dichlorphenoxy)propyl]amino}ethanol [German] [ACD/IUPAC Name]
418788-90-6 [RN]
Ethanol, 2-[[3-(2,3-dichlorophenoxy)propyl]amino]- [ACD/Index Name]
2-(3-(2,3-Dichlorophenoxy)propylamino)ethanol
2,3-DCPE (hydrochloride)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00025354-01 [DBID]
Tocris-2137 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 402.9±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: 197.5±27.3 °C
Index of Refraction: 1.546
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 2.10
ACD/KOC (pH 7.4): 20.97
Polar Surface Area: 41 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 209.7±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-007  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  1914
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5002.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-012  atm-m3/mole
   Group Method:   4.25E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.083E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -9.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7014
   Biowin2 (Non-Linear Model)     :   0.4262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6000
   Biowin6 (MITI Non-Linear Model):   0.2713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3633
 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):  0.000381 Pa (2.86E-006 mm Hg)
  Log Koa (Koawin est  ): 12.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00787 
       Octanol/air (Koa) model:  0.417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9743 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.4
      Log Koc:  2.335 

 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 = 0.472 (BCF = 2.965)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.239E+008  hours   (9.329E+006 days)
    Half-Life from Model Lake : 2.443E+009  hours   (1.018E+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       4.78e-005       2.47         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

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