ChemSpider 2D Image | 2-(1-Anthryl)-1-methyl-1-(1-naphthyl)guanidine | C26H21N3

2-(1-Anthryl)-1-methyl-1-(1-naphthyl)guanidine

  • Molecular FormulaC26H21N3
  • Average mass375.465 Da
  • Monoisotopic mass375.173553 Da
  • ChemSpider ID8266419

More details:

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

2-(1-Anthryl)-1-methyl-1-(1-naphthyl)guanidin [German] [ACD/IUPAC Name]
2-(1-Anthryl)-1-methyl-1-(1-naphthyl)guanidine [ACD/IUPAC Name]
2-(1-Anthryl)-1-méthyl-1-(1-naphtyl)guanidine [French] [ACD/IUPAC Name]
3-anthracen-1-yl-1-methyl-1-naphthalen-1-ylguanidine
Guanidine, N''-1-anthracenyl-N-methyl-N-1-naphthalenyl- [ACD/Index Name]
N'-Anthracen-1-yl-N-methyl-N-naphthalen-1-yl-guanidine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 614.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.2±26.8 °C
Index of Refraction: 1.662
Molar Refractivity: 118.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 229.39
ACD/KOC (pH 5.5): 489.77
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 3191.37
ACD/KOC (pH 7.4): 6813.84
Polar Surface Area: 42 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 47.1±7.0 dyne/cm
Molar Volume: 319.7±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) =  6.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-012  (Modified Grain method)
    Subcooled liquid VP: 7.06E-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):  0.004789
       log Kow used: 6.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.029989 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.291E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.86  (KowWin est)
  Log Kaw used:  -11.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5688
   Biowin2 (Non-Linear Model)     :   0.0892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3694  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2730
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7704
 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):  9.41E-008 Pa (7.06E-010 mm Hg)
  Log Koa (Koawin est  ): 18.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.9 
       Octanol/air (Koa) model:  3.2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.2648 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.353E+007
      Log Koc:  7.803 

 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 = 4.579 (BCF = 3.793e+004)
       log Kow used: 6.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.342E+009  hours   (3.476E+008 days)
    Half-Life from Model Lake :   9.1E+010  hours   (3.792E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.77  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.00  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       0.000902        1.15         1000       
   Water     1.88            900          1000       
   Soil      40.9            1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 3.9e+003 hr

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