ChemSpider 2D Image | 1-(2,3-Dichlorophenoxy)-4-(isopropylamino)-2-butanol | C13H19Cl2NO2

1-(2,3-Dichlorophenoxy)-4-(isopropylamino)-2-butanol

  • Molecular FormulaC13H19Cl2NO2
  • Average mass292.202 Da
  • Monoisotopic mass291.079285 Da
  • ChemSpider ID142941

More details:

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

1-(2,3-Dichlorophenoxy)-4-(isopropylamino)-2-butanol [ACD/IUPAC Name]
1-(2,3-Dichlorophénoxy)-4-(isopropylamino)-2-butanol [French] [ACD/IUPAC Name]
1-(2,3-Dichlorphenoxy)-4-(isopropylamino)-2-butanol [German] [ACD/IUPAC Name]
2-Butanol, 1-(2,3-dichlorophenoxy)-4-[(1-methylethyl)amino]- [ACD/Index Name]
1-(2,3-Dichlorophenoxy)-4-((1-methylethyl)amino)-2-butanol
1-(2,3-dichlorophenoxy)-4-(propan-2-ylamino)butan-2-ol
2-Butanol, 1-(2,3-dichlorophenoxy)-4-((1-methylethyl)amino)-
57281-46-6 [RN]
63680-29-5 [RN]

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

BRN 2278014 [DBID]
TE 237 [DBID]
TE-237 [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: 411.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 202.7±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 75.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.17
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.44
Polar Surface Area: 41 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 243.5±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-007  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  256.1
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1310.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.453E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -9.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.813
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6881
   Biowin2 (Non-Linear Model)     :   0.3328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3172
   Biowin6 (MITI Non-Linear Model):   0.0564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1796
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 12.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  1.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3107 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.7
      Log Koc:  2.734 

 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 = 1.115 (BCF = 13.04)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+008  hours   (6.997E+006 days)
    Half-Life from Model Lake : 1.832E+009  hours   (7.633E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       6.54e-005       2.23         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.438           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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