ChemSpider 2D Image | D-Valyl-N-{(2S)-5-[(diaminomethylene)amino]-2-[(4-nitrophenyl)amino]pentanoyl}glycinamide | C19H30N8O5

D-Valyl-N-{(2S)-5-[(diaminomethylene)amino]-2-[(4-nitrophenyl)amino]pentanoyl}glycinamide

  • Molecular FormulaC19H30N8O5
  • Average mass450.492 Da
  • Monoisotopic mass450.233917 Da
  • ChemSpider ID117800
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

D-Valyl-N-{(2S)-5-[(diaminomethylen)amino]-2-[(4-nitrophenyl)amino]pentanoyl}glycinamid [German] [ACD/IUPAC Name]
D-Valyl-N-{(2S)-5-[(diaminomethylene)amino]-2-[(4-nitrophenyl)amino]pentanoyl}glycinamide [ACD/IUPAC Name]
D-Valyl-N-{(2S)-5-[(diaminométhylène)amino]-2-[(4-nitrophényl)amino]pentanoyl}glycinamide [French] [ACD/IUPAC Name]
Glycinamide, D-valyl-N-[(2S)-5-[(diaminomethylene)amino]-2-[(4-nitrophenyl)amino]-1-oxopentyl]- [ACD/Index Name]
(2S)-N-{2-[(2R)-2-AMINO-3-METHYLBUTANAMIDO]ACETYL}-5-[(DIAMINOMETHYLIDENE)AMINO]-2-[(4-NITROPHENYL)AMINO]PENTANAMIDE
80798-23-8 [RN]
Val-gly-arg-para-nitroanilide
Valyl-glycyl-arginine-4-nitroanilide

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 113.4±0.5 cm3
#H bond acceptors: 13
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -4.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 61.8±7.0 dyne/cm
Molar Volume: 314.3±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) =  -0.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  788.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-019  (Modified Grain method)
    Subcooled liquid VP: 6.79E-016 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):  299.5
       log Kow used: -0.72 (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
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.72  (KowWin est)
  Log Kaw used:  -27.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3583
   Biowin2 (Non-Linear Model)     :   0.0179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8693  (months      )
   Biowin4 (Primary Survey Model) :   3.2297  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7341
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9808
 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):  9.05E-014 Pa (6.79E-016 mm Hg)
  Log Koa (Koawin est  ): 26.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.31E+007 
       Octanol/air (Koa) model:  8.53E+013 
   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 = 130.4337 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   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    :  8.914E+004
      Log Koc:  4.950 

 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: -0.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.274E+025  hours   (3.864E+024 days)
    Half-Life from Model Lake : 1.012E+027  hours   (4.215E+025 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       6.37e-013       1.97         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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