ChemSpider 2D Image | 4-[Bis(2-chloroethyl)amino]-2-iodo-L-phenylalanine | C13H17Cl2IN2O2

4-[Bis(2-chloroethyl)amino]-2-iodo-L-phenylalanine

  • Molecular FormulaC13H17Cl2IN2O2
  • Average mass431.097 Da
  • Monoisotopic mass429.971161 Da
  • ChemSpider ID4954893

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[Bis(2-chlorethyl)amino]-2-iod-L-phenylalanin [German] [ACD/IUPAC Name]
4-[Bis(2-chloroethyl)amino]-2-iodo-L-phenylalanine [ACD/IUPAC Name]
4-[Bis(2-chloroéthyl)amino]-2-iodo-L-phénylalanine [French] [ACD/IUPAC Name]
L-Phenylalanine, 4-[bis(2-chloroethyl)amino]-2-iodo- [ACD/Index Name]
3-(4-(Bis(2-chloroethyl)amino)-2-iodophenyl)-L-alanine
4-(Bis(2-chloroethyl)amino)-2-iodo-L-phenylalanine
51554-04-2 [RN]
Iodomelphalan
L-Phenylalanine, 4-(bis(2-chloroethyl)amino)-2-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: 545.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 283.4±30.1 °C
Index of Refraction: 1.644
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.76
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.74
Polar Surface Area: 67 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 60.3±3.0 dyne/cm
Molar Volume: 253.3±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-013  (Modified Grain method)
    Subcooled liquid VP: 7.42E-010 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):  0.7878
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3145 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.859E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -11.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3632
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9146  (months      )
   Biowin4 (Primary Survey Model) :   2.9698  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7067
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3740
 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):  9.89E-008 Pa (7.42E-010 mm Hg)
  Log Koa (Koawin est  ): 12.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.3 
       Octanol/air (Koa) model:  2.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.1624 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  586.7
      Log Koc:  2.768 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+010  hours   (5.216E+008 days)
    Half-Life from Model Lake : 1.366E+011  hours   (5.691E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.00253         1.56         1000       
   Water     33.7            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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