ChemSpider 2D Image | 1,1'-ETHYLIDENEBIS(L-TRYPTOPHAN) | C24H26N4O4

1,1'-ETHYLIDENEBIS(L-TRYPTOPHAN)

  • Molecular FormulaC24H26N4O4
  • Average mass434.488 Da
  • Monoisotopic mass434.195404 Da
  • ChemSpider ID96870

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,2'S)-3,3'-[1,1-Ethandiylbis(1H-indol-1,3-diyl)]bis(2-aminopropansäure) [German] [ACD/IUPAC Name]
(2S,2'S)-3,3'-[1,1-Ethanediylbis(1H-indole-1,3-diyl)]bis(2-aminopropanoic acid) [ACD/IUPAC Name]
(2S,2'S)-3,3'-[ethane-1,1-diylbis(1H-indole-1,3-diyl)]bis(2-aminopropanoic acid) (non-preferred name)
1,1'-ETHYLIDENEBIS(L-TRYPTOPHAN)
132685-02-0 [RN]
Acide (2S,2'S)-3,3'-[1,1-éthanediylbis(1H-indole-1,3-diyl)]bis(2-aminopropanoïque) [French] [ACD/IUPAC Name]
(2S)-2-AMINO-3-[1-(1-{3-[(2S)-2-AMINO-2-CARBOXYETHYL]INDOL-1-YL}ETHYL)INDOL-3-YL]PROPANOIC ACID
(2S)-2-amino-3-[1-[1-[3-[(2S)-2-amino-2-carboxyethyl]indol-1-yl]ethyl]indol-3-yl]propanoic acid
(2S)-2-amino-3-[1-[1-[3-[(2S)-2-amino-2-carboxy-ethyl]indol-1-yl]ethyl]indol-3-yl]propanoic acid
(2S)-2-amino-3-[1-[1-[3-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]indol-1-yl]ethyl]indol-3-yl]propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

XP857D0YL2 [DBID]
MFCD00064340 [DBID]
UNII:XP857D0YL2 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 718.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.2±3.0 kJ/mol
    Flash Point: 388.4±32.9 °C
    Index of Refraction: 1.692
    Molar Refractivity: 117.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 6
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 2.74
    ACD/LogD (pH 5.5): -0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.05
    ACD/LogD (pH 7.4): -0.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.03
    Polar Surface Area: 137 Å2
    Polarizability: 46.7±0.5 10-24cm3
    Surface Tension: 60.7±7.0 dyne/cm
    Molar Volume: 308.0±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-017  (Modified Grain method)
    Subcooled liquid VP: 1.44E-013 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):  2.334
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3775 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 :   3.22E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -21.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1031
   Biowin2 (Non-Linear Model)     :   0.8174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8674  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9415  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3324
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2108
 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):  1.92E-011 Pa (1.44E-013 mm Hg)
  Log Koa (Koawin est  ): 21.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+005 
       Octanol/air (Koa) model:  8.93E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.7324 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.432 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.56E+006
      Log Koc:  6.745 

 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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.79E+020  hours   (1.579E+019 days)
    Half-Life from Model Lake : 4.135E+021  hours   (1.723E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.35e-009       0.914        1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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