ChemSpider 2D Image | {4-[Bis(2-chloroethyl)amino]phenyl}methanol | C11H15Cl2NO

{4-[Bis(2-chloroethyl)amino]phenyl}methanol

  • Molecular FormulaC11H15Cl2NO
  • Average mass248.149 Da
  • Monoisotopic mass247.053070 Da
  • ChemSpider ID215262

More details:

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

{4-[Bis(2-chlorethyl)amino]phenyl}methanol [German] [ACD/IUPAC Name]
{4-[Bis(2-chloroethyl)amino]phenyl}methanol [ACD/IUPAC Name]
{4-[Bis(2-chloroéthyl)amino]phényl}méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-[bis(2-chloroethyl)amino]- [ACD/Index Name]
6563-15-1 [RN]
7372-94-3 [RN]

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

NSC58605 [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: 391.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 190.4±26.5 °C
Index of Refraction: 1.584
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.36
ACD/KOC (pH 5.5): 265.46
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.07
ACD/KOC (pH 7.4): 276.18
Polar Surface Area: 23 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 197.0±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-007  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  110
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1654.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.410E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -7.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3601
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2096  (months      )
   Biowin4 (Primary Survey Model) :   3.1299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2272
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4204
 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):  0.000327 Pa (2.45E-006 mm Hg)
  Log Koa (Koawin est  ): 10.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00918 
       Octanol/air (Koa) model:  0.00437 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.249 
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  0.259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.0862 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.336 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.66
      Log Koc:  1.967 

 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 = 0.762 (BCF = 5.786)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.22E+006  hours   (5.083E+004 days)
    Half-Life from Model Lake : 1.331E+007  hours   (5.545E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.00491         1.36         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.18            1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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