ChemSpider 2D Image | 2-Adamantan-2-yl-1-(4-iodophenyl)guanidine | C17H22IN3

2-Adamantan-2-yl-1-(4-iodophenyl)guanidine

  • Molecular FormulaC17H22IN3
  • Average mass395.281 Da
  • Monoisotopic mass395.085846 Da
  • ChemSpider ID3448292

More details:

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

2-Adamantan-2-yl-1-(4-iodophenyl)guanidine [ACD/IUPAC Name]
2-Adamantan-2-yl-1-(4-iodophényl)guanidine [French] [ACD/IUPAC Name]
2-Adamantan-2-yl-1-(4-iodphenyl)guanidin [German] [ACD/IUPAC Name]
Guanidine, N-(4-iodophenyl)-N''-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
[193527-91-2] [RN]
1-(4-Iodophenyl)-3-(2-adamantyl)guanidine
1-(adamantan-2-yl)-3-(4-iodophenyl)guanidine
193527-91-2 [RN]
IPAG

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

NCGC00024642-01 [DBID]
Tocris-0544 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Other Pharmacology Tocris Bioscience 544
      Potent ? antagonist Tocris Bioscience 0544
      Potent ?-receptor antagonist. Tocris Bioscience 544, 0544
      Sigma Receptors Tocris Bioscience 544
      Sigma-Related Tocris Bioscience 544

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

Density: 1.8±0.1 g/cm3
Boiling Point: 474.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 241.0±29.3 °C
Index of Refraction: 1.789
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 20.36
ACD/KOC (pH 5.5): 81.35
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 24.45
ACD/KOC (pH 7.4): 97.70
Polar Surface Area: 50 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 59.9±7.0 dyne/cm
Molar Volume: 216.0±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-008  (Modified Grain method)
    Subcooled liquid VP: 1.58E-006 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):  0.08364
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.768E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -9.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4330
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1457  (months      )
   Biowin4 (Primary Survey Model) :   3.0420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8118
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2263
 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):  0.000211 Pa (1.58E-006 mm Hg)
  Log Koa (Koawin est  ): 14.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0142 
       Octanol/air (Koa) model:  200 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.34 
       Mackay model           :  0.533 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5315 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.013E+005
      Log Koc:  5.006 

 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 = 3.441 (BCF = 2761)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.614E+008  hours   (6.727E+006 days)
    Half-Life from Model Lake : 1.761E+009  hours   (7.339E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       3.96e-005       4.31         1000       
   Water     4.56            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  30.9            1.3e+004     0          
     Persistence Time: 4.07e+003 hr

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