ChemSpider 2D Image | Cycloleucine Methyl Ester.HCl | C7H13NO2

Cycloleucine Methyl Ester.HCl

  • Molecular FormulaC7H13NO2
  • Average mass143.184 Da
  • Monoisotopic mass143.094635 Da
  • ChemSpider ID201450

More details:






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

1-Aminocyclopentanecarboxylate de méthyle [French] [ACD/IUPAC Name]
78388-61-1 [RN]
Cycloleucine Methyl Ester.HCl
Cyclopentanecarboxylic acid, 1-amino-, methyl ester [ACD/Index Name]
methyl 1-amino-1-cyclopentanecarboxylate
Methyl 1-aminocyclopentanecarboxylate [ACD/IUPAC Name]
Methyl-1-aminocyclopentancarboxylat [German] [ACD/IUPAC Name]
MFCD03426284 [MDL number]
(R)-5-Nitro-N-(1-phenylethyl)pyridin-2-amine
[115344-19-9]
More...

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

NSC161119 [DBID]
NSC26981 [DBID]
PubChem Substance ID 24884288 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 186.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 58.7±20.1 °C
Index of Refraction: 1.478
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.72
Polar Surface Area: 52 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 132.3±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.294  (Modified Grain method)
    Subcooled liquid VP: 0.323 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):  2.335e+005
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3029e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.372E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -4.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8235
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8353  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7600  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8101
   Biowin6 (MITI Non-Linear Model):   0.8719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2914
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  43.1 Pa (0.323 mm Hg)
  Log Koa (Koawin est  ): 5.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-008 
       Octanol/air (Koa) model:  5.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-006 
       Mackay model           :  5.57E-006 
       Octanol/air (Koa) model:  4.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8350 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.368E-002  L/mol-sec
  Kb Half-Life at pH 8:     149.445  days   
  Kb Half-Life at pH 7:       4.092  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1422  hours   (59.26 days)
    Half-Life from Model Lake : 1.562E+004  hours   (650.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             10.3         1000       
   Water     45.2            360          1000       
   Soil      53.6            720          1000       
   Sediment  0.086           3.24e+003    0          
     Persistence Time: 362 hr




                    

Click to predict properties on the Chemicalize site






Advertisement