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Search term: PXUFHXLGUJLBMI (Found by InChIKey (skeleton match))
ChemSpider 2D Image | p-Bis(2-chloroethyl)aminobenzaldehyde | C11H13Cl2NO

p-Bis(2-chloroethyl)aminobenzaldehyde

  • Molecular FormulaC11H13Cl2NO
  • Average mass246.133 Da
  • Monoisotopic mass245.037415 Da
  • ChemSpider ID64178

More details:

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

1208-03-3 [RN]
4-[Bis(2-chlorethyl)amino]benzaldehyd [German] [ACD/IUPAC Name]
4-[Bis(2-chloroethyl)amino]benzaldehyde [ACD/IUPAC Name]
4-[Bis(2-chloroéthyl)amino]benzaldéhyde [French] [ACD/IUPAC Name]
626-396-0 [EINECS]
Benzaldehyde, 4-[bis(2-chloroethyl)amino]- [ACD/Index Name]
p-Bis(2-chloroethyl)aminobenzaldehyde
p-Bis(β-chloroethyl)aminobenzaldehyde
p-NN-Bis(2-chloroethyl)aminobenzaldehyde
VHR DN2G2G [WLN]
More...

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

AI3-31986 [DBID]
BRN 0477933 [DBID]
MFCD00014132 [DBID] [MDL number]
NSC 19996 [DBID]
NSC19996 [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: 384.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.5±26.5 °C
Index of Refraction: 1.596
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 44.97
ACD/KOC (pH 5.5): 530.59
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.97
ACD/KOC (pH 7.4): 530.60
Polar Surface Area: 20 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 194.9±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-005  (Modified Grain method)
    MP  (exp database):  86.5 deg C
    Subcooled liquid VP: 0.000152 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):  32.4
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  265.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.918E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -5.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4870
   Biowin2 (Non-Linear Model)     :   0.6825
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0764  (months      )
   Biowin4 (Primary Survey Model) :   3.2000  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5392
   Biowin6 (MITI Non-Linear Model):   0.1473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4233
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 9.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.000308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.0241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2666 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.3
      Log Koc:  2.286 

 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 = 1.901 (BCF = 79.63)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.967E+004  hours   (819.6 days)
    Half-Life from Model Lake : 2.147E+005  hours   (8947 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0704          3.55         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.835           1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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