ChemSpider 2D Image | Homocycloleucine | C7H13NO2

Homocycloleucine

  • Molecular FormulaC7H13NO2
  • Average mass143.184 Da
  • Monoisotopic mass143.094635 Da
  • ChemSpider ID1325

More details:






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

13679-85-1 [RN]
1-amino-1-cyclohexanecarboxylic acid
1-Amino-1-CyclohexanecarboxylicAcid
1-Aminocyclohexancarbonsäure [German] [ACD/IUPAC Name]
1-Aminocyclohexanecarboxylic acid [ACD/IUPAC Name]
220-411-0 [EINECS]
2756-85-6 [RN]
Acide 1-aminocyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1-amino- [ACD/Index Name]
Homocycloleucine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1SE3HD391H [DBID]
GU8393000 [DBID]
218693_ALDRICH [DBID]
BRN 2355692 [DBID]
CB 1641 [DBID]
CCRIS 4693 [DBID]
Lopac-A-162 [DBID]
MFCD00674071 [DBID]
NCGC00015011-01 [DBID]
NSC 9059 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 272.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.2±6.0 kJ/mol
Flash Point: 118.5±22.6 °C
Index of Refraction: 1.509
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): -1.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 124.7±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) =  -1.18
    Log Kow (Exper. database match) =  -1.87
       Exper. Ref:  Tsai,RS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  2.732e+004
       log Kow used: -1.87 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29661 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 :   2.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.414E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.87  (exp database)
  Log Kaw used:  -7.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7220
   Biowin2 (Non-Linear Model)     :   0.7321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9166  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6669
   Biowin6 (MITI Non-Linear Model):   0.6950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2658
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 5.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  3.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  3.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5852 E-12 cm3/molecule-sec
      Half-Life =     0.374 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (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]:
    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: -1.87 (expkow database)

 Volatilization from Water:
    Henry LC:  2.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.434E+005  hours   (1.431E+004 days)
    Half-Life from Model Lake : 3.747E+006  hours   (1.561E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.105           8.98         1000       
   Water     39.8            360          1000       
   Soil      60              720          1000       
   Sediment  0.0728          3.24e+003    0          
     Persistence Time: 546 hr




                    

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