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Search term: C1=CC(C=CC1CC[C@@H](C(=O)O)N)N (Found by conversion of search term to chemical structure (full match))
ChemSpider 2D Image | (2S)-2-Amino-4-(4-amino-2,5-cyclohexadien-1-yl)butanoic acid | C10H16N2O2

(2S)-2-Amino-4-(4-amino-2,5-cyclohexadien-1-yl)butanoic acid

  • Molecular FormulaC10H16N2O2
  • Average mass196.246 Da
  • Monoisotopic mass196.121185 Da
  • ChemSpider ID89978

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(2S)-2-Amino-4-(4-amino-2,5-cyclohexadien-1-yl)butanoic acid [ACD/IUPAC Name]
(2S)-2-Amino-4-(4-amino-2,5-cyclohexadien-1-yl)butansäure [German] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1-butanoic acid, α,4-diamino-, (αS)- [ACD/Index Name]
Acide (2S)-2-amino-4-(4-amino-2,5-cyclohexadién-1-yl)butanoïque [French] [ACD/IUPAC Name]
(2S)-2-AMINO-4-(4-AMINOCYCLOHEXA-2,5-DIEN-1-YL)BUTANOIC ACID
2-AMINO-4-(4-AMINO-CYCLOHEXA-2,5-DIENYL)-BUTYRIC ACID
53696-70-1 [RN]
ACZ
Amiclenomycin
Amiclenomycin, BRN 5525177
More...

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

AIDS166730 [DBID]
AIDS-166730 [DBID]
BRN 5525177 [DBID]
NSC 246130 [DBID]
NSC246130 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 364.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.1±6.0 kJ/mol
Flash Point: 174.1±27.9 °C
Index of Refraction: 1.550
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.68
ACD/LogD (pH 5.5): -4.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 169.9±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) =  -1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-008 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):  1.13e+004
       log Kow used: -1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48777 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 :   3.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.233E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.71  (KowWin est)
  Log Kaw used:  -10.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0345
   Biowin2 (Non-Linear Model)     :   0.9563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1790  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0367  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4738
   Biowin6 (MITI Non-Linear Model):   0.1235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0484
 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):  4.33E-006 Pa (3.25E-008 mm Hg)
  Log Koa (Koawin est  ): 9.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.000308 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 195.2180 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.657 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.256 Min
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.6
      Log Koc:  2.129 

 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: -1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.153E+009  hours   (8.97E+007 days)
    Half-Life from Model Lake : 2.348E+010  hours   (9.785E+008 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       0.000583        0.452        1000       
   Water     39.1            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 575 hr

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