ChemSpider 2D Image | N-Chloro-D-leucine | C6H12ClNO2

N-Chloro-D-leucine

  • Molecular FormulaC6H12ClNO2
  • Average mass165.618 Da
  • Monoisotopic mass165.055649 Da
  • ChemSpider ID4956424

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

D-Leucine, N-chloro- [ACD/Index Name]
N-Chlor-D-leucin [German] [ACD/IUPAC Name]
N-Chloro-D-leucine [ACD/IUPAC Name]
N-Chloro-D-leucine [French] [ACD/IUPAC Name]
60887-50-5 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 257.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 54.4±6.0 kJ/mol
Flash Point: 109.2±27.9 °C
Index of Refraction: 1.468
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.58
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 49 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 143.2±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0162  (Modified Grain method)
    Subcooled liquid VP: 0.0296 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):  8.014e+004
       log Kow used: 0.35 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.405E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -5.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7414
   Biowin2 (Non-Linear Model)     :   0.7858
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3495
   Biowin6 (MITI Non-Linear Model):   0.2990
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5580
 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):  3.95 Pa (0.0296 mm Hg)
  Log Koa (Koawin est  ): 5.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-007 
       Octanol/air (Koa) model:  2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-005 
       Mackay model           :  6.08E-005 
       Octanol/air (Koa) model:  1.6E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.2976 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.15
      Log Koc:  1.181 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.123E+004  hours   (467.9 days)
    Half-Life from Model Lake : 1.226E+005  hours   (5109 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.772           12.1         1000       
   Water     42.4            360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0793          3.24e+003    0          
     Persistence Time: 433 hr

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