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ChemSpider 2D Image | Aptiganel | C20H21N3

Aptiganel

  • Molecular FormulaC20H21N3
  • Average mass303.401 Da
  • Monoisotopic mass303.173553 Da
  • ChemSpider ID54827

More details:

Featured data source
The Merck Index Online

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

1-(3-Ethylphenyl)-1-methyl-2-(1-naphthyl)guanidin [German] [ACD/IUPAC Name]
1-(3-Ethylphenyl)-1-methyl-2-(1-naphthyl)guanidine [ACD/IUPAC Name]
1-(3-Éthylphényl)-1-méthyl-2-(1-naphtyl)guanidine [French] [ACD/IUPAC Name]
1-(3-ethylphenyl)-1-methyl-3-naphthalen-1-ylguanidine
137159-92-3 [RN]
137160-11-3 [RN]
Aptiganel [INN] [Wiki]
Guanidine, N-(3-ethylphenyl)-N-methyl-N''-1-naphthalenyl- [ACD/Index Name]
N-(3-Ethylphenyl)-N-methyl-N'-1-naphthalenylguanidine
1-(3-ethylphenyl)-1-methyl-2-naphthalen-1-ylguanidine
More...

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

46475LV84I [DBID]
7329 [DBID]
CNS 1102 [DBID]
Lopac-C-4238 [DBID]
NCGC00015236-01 [DBID]
UNII:46475LV84I [DBID]
UNII-46475LV84I [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.7±26.8 °C
Index of Refraction: 1.600
Molar Refractivity: 95.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 21.75
ACD/KOC (pH 5.5): 103.15
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 491.72
ACD/KOC (pH 7.4): 2331.71
Polar Surface Area: 42 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 279.5±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-008  (Modified Grain method)
    Subcooled liquid VP: 7.07E-007 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):  2.209
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.428E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -9.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6578
   Biowin2 (Non-Linear Model)     :   0.3268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3415  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1550
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4946
 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):  9.43E-005 Pa (7.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0318 
       Octanol/air (Koa) model:  99.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.535 
       Mackay model           :  0.718 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.0609 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.626 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.64E+005
      Log Koc:  5.422 

 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 = 3.567 (BCF = 3694)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.88E+007  hours   (2.033E+006 days)
    Half-Life from Model Lake : 5.323E+008  hours   (2.218E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       0.000248        1.04         1000       
   Water     5.26            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  36.2            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

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