ChemSpider 2D Image | 4-(4-Amino-2,5-cyclohexadien-1-yl)-2-[(N-methylisoleucyl)amino]butanoic acid | C17H29N3O3

4-(4-Amino-2,5-cyclohexadien-1-yl)-2-[(N-methylisoleucyl)amino]butanoic acid

  • Molecular FormulaC17H29N3O3
  • Average mass323.431 Da
  • Monoisotopic mass323.220886 Da
  • ChemSpider ID28556

More details:

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

2,5-Cyclohexadiene-1-butanoic acid, 4-amino-α-[[3-methyl-2-(methylamino)-1-oxopentyl]amino]- [ACD/Index Name]
4-(4-Amino-2,5-cyclohexadien-1-yl)-2-[(N-methylisoleucyl)amino]butanoic acid [ACD/IUPAC Name]
4-(4-Amino-2,5-cyclohexadien-1-yl)-2-[(N-methylisoleucyl)amino]butansäure [German] [ACD/IUPAC Name]
Acide 4-(4-amino-2,5-cyclohexadién-1-yl)-2-[(N-méthylisoleucyl)amino]butanoïque [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1-butyric acid, 4-amino-α-(3-methyl-2-(methylamino)valeramido)-
21754-03-0 [RN]
4-(4-Amino-2,5-cyclohexadienyl)-2-(2-(methylamino)-3-methylvaleramido)butyric acid
Antibiotic msd-235-S3
Butanoic acid, N-methyl-L-isoleucyl-4-(4-amino-2,5-cyclohexadien-1-yl)-L-amino-, trans-
BUTYRIC ACID, 4-(4-AMINO-2,5-CYCLOHEXADIENYL)-2-(2-(METHYLAMINO)-3-METHYLVALERAM
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 531.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 88.3±6.0 kJ/mol
Flash Point: 275.2±30.1 °C
Index of Refraction: 1.518
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -2.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 297.3±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-012  (Modified Grain method)
    Subcooled liquid VP: 3.23E-009 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):  219.6
       log Kow used: 1.88 (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 :   1.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.721E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -15.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1841
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8437  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0587  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1714
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0639
 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):  4.31E-007 Pa (3.23E-009 mm Hg)
  Log Koa (Koawin est  ): 17.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97 
       Octanol/air (Koa) model:  2.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 262.1100 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.381 Min
   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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2245
      Log Koc:  3.351 

 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: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.086E+013  hours   (2.536E+012 days)
    Half-Life from Model Lake :  6.64E+014  hours   (2.767E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       2.29e-007       0.404        1000       
   Water     24.2            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.0756          3.24e+003    0          
     Persistence Time: 696 hr

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