ChemSpider 2D Image | 3-Chloro-L-alanyl-3-chloro-L-alanine | C6H10Cl2N2O3

3-Chloro-L-alanyl-3-chloro-L-alanine

  • Molecular FormulaC6H10Cl2N2O3
  • Average mass229.061 Da
  • Monoisotopic mass228.006851 Da
  • ChemSpider ID119684

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-Chlor-L-alanyl-3-chlor-L-alanin [German] [ACD/IUPAC Name]
3-Chloro-L-alanyl-3-chloro-L-alanine [ACD/IUPAC Name]
3-Chloro-L-alanyl-3-chloro-L-alanine [French] [ACD/IUPAC Name]
L-Alanine, 3-chloro-L-alanyl-3-chloro- [ACD/Index Name]
(2R)-2-[(2R)-2-AMINO-3-CHLOROPROPANAMIDO]-3-CHLOROPROPANOIC ACID
(2R)-2-{[(2R)-2-ammonio-3-chloropropanoyl]amino}-3-chloropropanoate
3-Chloroalanyl-3-chloroalanine [ACD/IUPAC Name]
3-Cl-Ala-3-Cl-ala
87205-45-6 [RN]
β-Chloroalanyl-β-chloroalanine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 441.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±6.0 kJ/mol
Flash Point: 221.0±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -2.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 92 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 155.3±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) =  -0.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-010  (Modified Grain method)
    Subcooled liquid VP: 4.51E-007 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):  6595
       log Kow used: -0.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.75  (KowWin est)
  Log Kaw used:  -13.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8524
   Biowin2 (Non-Linear Model)     :   0.6212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9503  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3714
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3232
 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):  6.01E-005 Pa (4.51E-007 mm Hg)
  Log Koa (Koawin est  ): 12.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0499 
       Octanol/air (Koa) model:  0.652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.643 
       Mackay model           :  0.8 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3597 E-12 cm3/molecule-sec
      Half-Life =     1.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.36
      Log Koc:  1.015 

 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: -0.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.403E+011  hours   (2.251E+010 days)
    Half-Life from Model Lake : 5.894E+012  hours   (2.456E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.25e-007       27.4         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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