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

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

  • Molecular FormulaC17H22IN3
  • Average mass395.281 Da
  • Monoisotopic mass395.085846 Da
  • ChemSpider ID58162

More details:

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

2-Adamantan-1-yl-1-(2-iodophenyl)guanidine [ACD/IUPAC Name]
2-Adamantan-1-yl-1-(2-iodophényl)guanidine [French] [ACD/IUPAC Name]
2-Adamantan-1-yl-1-(2-iodphenyl)guanidin [German] [ACD/IUPAC Name]
Guanidine, N-(2-iodophenyl)-N''-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(2-iodophenyl)-2-tricyclo[3.3.1.13,7]dec-1-ylguanidine
124190-30-3 [RN]
AYIPG
Guanidine, N-(2-iodophenyl)-N'-tricyclo(3.3.1(13,7))dec-1-yl-
N-Adamant-1-yl-N'-(2-iodophenyl)guanidinium
N-Adamantan-1-yl-N'-(2-iodo-phenyl)-guanidine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.8±0.1 g/cm3
Boiling Point: 465.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.3±29.3 °C
Index of Refraction: 1.769
Molar Refractivity: 91.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 9.65
ACD/KOC (pH 5.5): 47.72
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 13.50
ACD/KOC (pH 7.4): 66.75
Polar Surface Area: 50 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 59.9±7.0 dyne/cm
Molar Volume: 221.4±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) =  5.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-008  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  0.07794
       log Kow used: 5.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1398 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]:  4.218E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.41  (KowWin est)
  Log Kaw used:  -9.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6169
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9336  (months      )
   Biowin4 (Primary Survey Model) :   2.8885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7494
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7594
 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):  0.000247 Pa (1.85E-006 mm Hg)
  Log Koa (Koawin est  ): 14.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.305 
       Mackay model           :  0.493 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3995 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.399 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.502E+004
      Log Koc:  4.978 

 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 = 3.469 (BCF = 2942)
       log Kow used: 5.41 (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:              87.04  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.30  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       3.71e-005       4.72         1000       
   Water     4.43            1.44e+003    1000       
   Soil      63.7            2.88e+003    1000       
   Sediment  31.8            1.3e+004     0          
     Persistence Time: 4.13e+003 hr

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