ChemSpider 2D Image | 4-[(Diaminomethylene)amino]-N-2-naphthylphenylalaninamide | C20H21N5O

4-[(Diaminomethylene)amino]-N-2-naphthylphenylalaninamide

  • Molecular FormulaC20H21N5O
  • Average mass347.414 Da
  • Monoisotopic mass347.174622 Da
  • ChemSpider ID169252

More details:

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

4-[(Diaminomethylen)amino]-N-2-naphthylphenylalaninamid [German] [ACD/IUPAC Name]
4-[(Diaminomethylene)amino]-N-2-naphthylphenylalaninamide [ACD/IUPAC Name]
4-[(Diaminométhylène)amino]-N-2-naphtylphénylalaninamide [French] [ACD/IUPAC Name]
Benzenepropanamide, α-amino-4-[(diaminomethylene)amino]-N-2-naphthalenyl- [ACD/Index Name]
115336-09-9 [RN]
Gpa-2-NA
guanidinophenylalanine-2-naphthylamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 99.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.09
Polar Surface Area: 120 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 266.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-013  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  167
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48611 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.908E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -19.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0008
   Biowin2 (Non-Linear Model)     :   0.9208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5267  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1775
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8919
 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):  2.71E-008 Pa (2.03E-010 mm Hg)
  Log Koa (Koawin est  ): 21.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  111 
       Octanol/air (Koa) model:  1.37E+009 
   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 = 226.1492 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 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    :  1.231E+006
      Log Koc:  6.090 

 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 = 0.729 (BCF = 5.358)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.443E+018  hours   (1.434E+017 days)
    Half-Life from Model Lake : 3.756E+019  hours   (1.565E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       2.38e-011       1.14         1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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