ChemSpider 2D Image | N-naphthalen-2-ylargininamide | C16H21N5O

N-naphthalen-2-ylargininamide

  • Molecular FormulaC16H21N5O
  • Average mass299.371 Da
  • Monoisotopic mass299.174622 Da
  • ChemSpider ID2283257

More details:

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

N5-(Diaminomethylen)-N-2-naphthylornithinamid [German] [ACD/IUPAC Name]
N5-(Diaminomethylene)-N-2-naphthylornithinamide [ACD/IUPAC Name]
N5-(Diaminométhylène)-N-2-naphtylornithinamide [French] [ACD/IUPAC Name]
N-naphthalen-2-ylargininamide
pentanamide, 2-amino-5-[(aminoiminomethyl)amino]-N-2-naphthalenyl-
Pentanamide, 2-amino-5-[(diaminomethylene)amino]-N-2-naphthalenyl- [ACD/Index Name]
18905-73-2 [RN]
2-Amino-5-guanidino-pentanoic acid naphthalen-2-ylamide
MFCD00051283 [MDL number]
MFCD15147382 [MDL number]

    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: 1.649
    Molar Refractivity: 83.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 7
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 0.46
    ACD/LogD (pH 5.5): -2.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 120 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 230.2±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-011  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  3188
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1074e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.055E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -19.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.773
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9690
   Biowin2 (Non-Linear Model)     :   0.9282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5078  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6645  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1365
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3104
 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):  1E-006 Pa (7.5E-009 mm Hg)
  Log Koa (Koawin est  ): 19.773
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3 
       Octanol/air (Koa) model:  1.46E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.2339 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.132E+005
      Log Koc:  5.054 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.015E+017  hours   (2.09E+016 days)
    Half-Life from Model Lake : 5.471E+018  hours   (2.28E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.74e-012       1.14         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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