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ChemSpider 2D Image | (2R,5S)-5-Amino-2-benzyl-8-[(diaminomethylene)amino]-4-oxooctanoic acid | C16H24N4O3

(2R,5S)-5-Amino-2-benzyl-8-[(diaminomethylene)amino]-4-oxooctanoic acid

  • Molecular FormulaC16H24N4O3
  • Average mass320.387 Da
  • Monoisotopic mass320.184845 Da
  • ChemSpider ID4589236
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,5S)-5-Amino-2-benzyl-8-[(diaminomethylen)amino]-4-oxooctansäure [German] [ACD/IUPAC Name]
(2R,5S)-5-Amino-2-benzyl-8-[(diaminomethylene)amino]-4-oxooctanoic acid [ACD/IUPAC Name]
(2R,5S)-5-amino-2-benzyl-8-[(diaminomethylidene)amino]-4-oxooctanoic acid
Acide (2R,5S)-5-amino-2-benzyl-8-[(diaminométhylène)amino]-4-oxooctanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-[(3S)-3-amino-6-[(diaminomethylene)amino]-2-oxohexyl]-, (αR)- [ACD/Index Name]
5-Amino-2-benzyl-8-guanidino-4-oxo-octanoic acid
96551-81-4 [RN]
Arphamenine A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 589.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 310.1±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 85.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -3.36
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: 145 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 248.6±7.0 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) =  -2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-013  (Modified Grain method)
    Subcooled liquid VP: 6.11E-010 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):  1.907e+004
       log Kow used: -2.79 (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 :   1.76E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.118E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.79  (KowWin est)
  Log Kaw used:  -20.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0111
   Biowin2 (Non-Linear Model)     :   0.8943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8049  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7285  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1729
   Biowin6 (MITI Non-Linear Model):   0.0454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1998
 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):  8.15E-008 Pa (6.11E-010 mm Hg)
  Log Koa (Koawin est  ): 17.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.8 
       Octanol/air (Koa) model:  5.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.0412 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1111
      Log Koc:  3.046 

 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: -2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.954E+018  hours   (2.481E+017 days)
    Half-Life from Model Lake : 6.496E+019  hours   (2.707E+018 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       1.52e-011       2.54         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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