ChemSpider 2D Image | N,N-Bis(2-chloroethyl)-3-iodoaniline | C10H12Cl2IN

N,N-Bis(2-chloroethyl)-3-iodoaniline

  • Molecular FormulaC10H12Cl2IN
  • Average mass344.020 Da
  • Monoisotopic mass342.939148 Da
  • ChemSpider ID134571

More details:

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

Benzenamine, N,N-bis(2-chloroethyl)-3-iodo- [ACD/Index Name]
N,N-Bis(2-chlorethyl)-3-iodanilin [German] [ACD/IUPAC Name]
N,N-Bis(2-chloroethyl)-3-iodoaniline [ACD/IUPAC Name]
N,N-Bis(2-chloroéthyl)-3-iodoaniline [French] [ACD/IUPAC Name]
24813-14-7 [RN]
BENZENAMINE,N,N-BIS(2-CHLOROETHYL)-3-IODO-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 388.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.8±26.5 °C
Index of Refraction: 1.624
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 539.39
ACD/KOC (pH 5.5): 3135.75
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 542.67
ACD/KOC (pH 7.4): 3154.83
Polar Surface Area: 3 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 205.3±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-005  (Modified Grain method)
    Subcooled liquid VP: 9.88E-005 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):  0.507
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -3.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6029
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7928  (months      )
   Biowin4 (Primary Survey Model) :   2.7351  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5475
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5458
 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):  0.0132 Pa (9.88E-005 mm Hg)
  Log Koa (Koawin est  ): 8.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  9.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00816 
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.00743 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.7545 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1585
      Log Koc:  3.200 

 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 = 3.018 (BCF = 1041)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.34E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      252.1  hours   (10.5 days)
    Half-Life from Model Lake :       2906  hours   (121.1 days)

 Removal In Wastewater Treatment:
    Total removal:              71.63  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.93  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0585          2.47         1000       
   Water     9.95            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  20.9            1.3e+004     0          
     Persistence Time: 2e+003 hr

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