ChemSpider 2D Image | 2802522 | C7H13NO2

2802522

  • Molecular FormulaC7H13NO2
  • Average mass143.184 Da
  • Monoisotopic mass143.094635 Da
  • ChemSpider ID19307692
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2802522
3085-23-2 [RN]
3685-23-2 [RN]
Acide cis-4-aminocyclohexanecarboxylique [French] [ACD/IUPAC Name]
cis-4-Amino-1-cyclohexanecarboxylic acid
cis-4-Aminocyclohexancarbonsäure [German] [ACD/IUPAC Name]
cis-4-Aminocyclohexanecarboxylic acid [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-amino-, cis- [ACD/Index Name]
Cyclohexanecarboxylic acid, 4-amino-, cis-(±)-
(1s,4s)-4-aminocyclohexane-1-carboxylic acid
More...

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

MFCD00191730 [DBID]
07619_FLUKA [DBID]
404853_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-06140]
    • Safety:

      20/21/22 Novochemy [NC-06140]
      20/21/36/37/39 Novochemy [NC-06140]
      26-37 Alfa Aesar H27567
      36/37/38 Alfa Aesar H27567
      GHS07; GHS09 Novochemy [NC-06140]
      H315-H319-H335 Alfa Aesar H27567
      H332; H403 Novochemy [NC-06140]
      IRRITANT Alfa Aesar H27567
      Irritant SynQuest 4257-1-05
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H27567
      P332+P313; P305+P351+P338 Novochemy [NC-06140]
      Warning Alfa Aesar H27567
      Warning Novochemy [NC-06140]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H27567
      Xi Abblis Chemicals AB1004032
      Xn Novochemy [NC-06140]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 280.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 57.1±6.0 kJ/mol
Flash Point: 123.1±25.4 °C
Index of Refraction: 1.503
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -2.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.61
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: 45.9±3.0 dyne/cm
Molar Volume: 126.3±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) =  -2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  7.567e+004
       log Kow used: -2.39 (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 :   1.02E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.39  (KowWin est)
  Log Kaw used:  -8.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9059
   Biowin2 (Non-Linear Model)     :   0.9387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2718  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0700  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6044
   Biowin6 (MITI Non-Linear Model):   0.4823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7990
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 5.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  2.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  1.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6692 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.265 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.518 (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: -2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.869E+006  hours   (2.862E+005 days)
    Half-Life from Model Lake : 7.493E+007  hours   (3.122E+006 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       0.00979         4.53         1000       
   Water     34.6            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0598          1.87e+003    0          
     Persistence Time: 384 hr




                    

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