ChemSpider 2D Image | N'-Hydroxy-4-(4-pentylcyclohexyl)benzenecarboximidamide | C18H28N2O

N'-Hydroxy-4-(4-pentylcyclohexyl)benzenecarboximidamide

  • Molecular FormulaC18H28N2O
  • Average mass288.428 Da
  • Monoisotopic mass288.220154 Da
  • ChemSpider ID1503681

More details:






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

Benzenecarboximidamide, N'-hydroxy-4-(4-pentylcyclohexyl)- [ACD/Index Name]
N'-Hydroxy-4-(4-pentylcyclohexyl)benzenecarboximidamide [ACD/IUPAC Name]
N'-Hydroxy-4-(4-pentylcyclohexyl)benzènecarboximidamide [French] [ACD/IUPAC Name]
N'-Hydroxy-4-(4-pentylcyclohexyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
(Z)-N`-HYDROXY-4-(4-PENTYLCYCLOHEXYL)BENZENE-1-CARBOXIMIDAMIDE
(Z)-N`-HYDROXY-4-(4-PENTYLCYCLOHEXYL)BENZENECARBOXIMIDAMIDE
298219-48-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
N-HYDROXY-4-(4-PENTYL-CYCLOHEXYL)-BENZAMIDINE
N'-hydroxy-4-(4-pentylcyclohexyl)benzimidamide

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

ZINC02547353 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 447.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 224.6±26.8 °C
Index of Refraction: 1.567
Molar Refractivity: 86.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 11414.82
ACD/KOC (pH 5.5): 26042.54
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 14531.04
ACD/KOC (pH 7.4): 33152.11
Polar Surface Area: 59 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 40.7±7.0 dyne/cm
Molar Volume: 263.3±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-009  (Modified Grain method)
    Subcooled liquid VP: 3.65E-008 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):  0.212
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.294E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -7.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7733
   Biowin2 (Non-Linear Model)     :   0.7915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7853  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6321  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1666
   Biowin6 (MITI Non-Linear Model):   0.0756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3609
 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):  4.87E-006 Pa (3.65E-008 mm Hg)
  Log Koa (Koawin est  ): 13.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  9.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.3021 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.798E+005
      Log Koc:  5.944 

 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 = 3.655 (BCF = 4517)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.271E+006  hours   (1.363E+005 days)
    Half-Life from Model Lake : 3.568E+007  hours   (1.487E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.0714          5.79         1000       
   Water     8.71            360          1000       
   Soil      54.2            720          1000       
   Sediment  37              3.24e+003    0          
     Persistence Time: 1.05e+003 hr




                    

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