ChemSpider 2D Image | 4-((2-chloroethyl)methylamino)benzaldehyde | C10H12ClNO

4-((2-chloroethyl)methylamino)benzaldehyde

  • Molecular FormulaC10H12ClNO
  • Average mass197.661 Da
  • Monoisotopic mass197.060745 Da
  • ChemSpider ID60111

More details:






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

202-321-3 [EINECS]
4-((2-chloroethyl)methylamino)benzaldehyde
4-[(2-Chlorethyl)(methyl)amino]benzaldehyd [German] [ACD/IUPAC Name]
4-[(2-Chloroethyl)(methyl)amino]benzaldehyde [ACD/IUPAC Name]
4-[(2-Chloroéthyl)(méthyl)amino]benzaldéhyde [French] [ACD/IUPAC Name]
4-[N-Methyl-N-(2-chloroethyl)] amino benzaldehyde
94-31-5 [RN]
Benzaldehyde, 4-((2-chloroethyl)methylamino)-
Benzaldehyde, 4-[(2-chloroethyl)methylamino]- [ACD/Index Name]
p-((2-Chloroethyl)methylamino)benzaldehyde
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 328.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 152.6±23.7 °C
Index of Refraction: 1.596
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.90
ACD/KOC (pH 5.5): 659.26
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.91
ACD/KOC (pH 7.4): 659.32
Polar Surface Area: 20 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 167.0±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000825  (Modified Grain method)
    Subcooled liquid VP: 0.00204 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):  253.8
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2335.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.455E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -5.389  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6214
   Biowin2 (Non-Linear Model)     :   0.9647
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5838
   Biowin6 (MITI Non-Linear Model):   0.3643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5402
 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):  0.272 Pa (0.00204 mm Hg)
  Log Koa (Koawin est  ): 8.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  2.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000398 
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  0.00205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9678 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.834 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00064 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.24
      Log Koc:  1.734 

 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 = 1.327 (BCF = 21.25)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8250  hours   (343.7 days)
    Half-Life from Model Lake : 9.011E+004  hours   (3755 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.145           3.67         1000       
   Water     20.8            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.217           8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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