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ChemSpider 2D Image | 1-[(Boc)amino] cyclopanecarboxylic acid | C9H15NO4

1-[(Boc)amino] cyclopanecarboxylic acid

  • Molecular FormulaC9H15NO4
  • Average mass201.220 Da
  • Monoisotopic mass201.100113 Da
  • ChemSpider ID599862

More details:






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

1-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)cyclopropancarbonsäure [German] [ACD/IUPAC Name]
1-({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)cyclopropanecarboxylic acid [ACD/IUPAC Name]
1-[(Boc)amino] cyclopanecarboxylic acid
1-[(tert-Butoxycarbonyl)amino]cyclopropanecarboxylic acid
Acide 1-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)cyclopropanecarboxylique [French] [ACD/IUPAC Name]
Boc-1-aminocyclopropane-1-carboxylic acid
Cyclopropanecarboxylic acid, 1-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
[184637-48-7]
[88950-64-5]
1-((tert-butoxycarbonyl)amino)cyclopropane-1-carboxylic acid
More...

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

39977_FLUKA [DBID]
B6652_SIGMA [DBID]
Maybridge3_006209 [DBID]
MFCD00083257 [DBID]
MFCD01861219 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-01304]
    • Safety:

      20/21/36/37/39 Novochemy [NC-01304]
      36/37/38 Novochemy [NC-01304]
      GHS07; GHS09 Novochemy [NC-01304]
      H332; H403 Novochemy [NC-01304]
      Harmful/Store under Nitrogen SynQuest 4258-1-X1, 65400
      IRRITANT Matrix Scientific 041345
      P309+P311; P211; P242 Novochemy [NC-01304]
      R22 Novochemy [NC-01304]
      Warning Novochemy [NC-01304]
      Xi Abblis Chemicals AB1001405

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

Density: 1.2±0.1 g/cm3
Boiling Point: 347.6±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 65.0±6.0 kJ/mol
Flash Point: 164.0±22.1 °C
Index of Refraction: 1.502
Molar Refractivity: 48.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.14
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 165.5±5.0 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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000252  (Modified Grain method)
    Subcooled liquid VP: 0.00145 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):  7820
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0193e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.532E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -9.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4361
   Biowin2 (Non-Linear Model)     :   0.1621
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8297  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4271
   Biowin6 (MITI Non-Linear Model):   0.4012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1243
 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):  0.193 Pa (0.00145 mm Hg)
  Log Koa (Koawin est  ): 10.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-005 
       Octanol/air (Koa) model:  0.00548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00056 
       Mackay model           :  0.00124 
       Octanol/air (Koa) model:  0.305 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7784 E-12 cm3/molecule-sec
      Half-Life =     2.831 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0009 (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 :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.549E+007  hours   (1.479E+006 days)
    Half-Life from Model Lake : 3.872E+008  hours   (1.613E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000282        67.9         1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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