ChemSpider 2D Image | (1R,2R,5R)-2-Isopropyl-5-methylcyclohexyl 2-aminobenzoate | C17H25NO2

(1R,2R,5R)-2-Isopropyl-5-methylcyclohexyl 2-aminobenzoate

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID5415747

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,2R,5R)-2-Isopropyl-5-methylcyclohexyl 2-aminobenzoate [ACD/IUPAC Name]
(1R,2R,5R)-2-Isopropyl-5-methylcyclohexyl-2-aminobenzoat [German] [ACD/IUPAC Name]
2-Aminobenzoate de (1R,2R,5R)-2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
Cyclohexanol, 5-methyl-2-(1-methylethyl)-, 2-aminobenzoate, (1R,2R,5R)- [ACD/Index Name]
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminobenzoate
1217861-37-4 [RN]
2-Amino-benzoic acid (1R,2R,5R)-2-isopropyl-5-methyl-cyclohexyl ester
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

ZINC03874044 [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: 383.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 220.9±17.9 °C
    Index of Refraction: 1.534
    Molar Refractivity: 81.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 5.52
    ACD/BCF (pH 5.5): 9293.48
    ACD/KOC (pH 5.5): 24096.54
    ACD/LogD (pH 7.4): 5.52
    ACD/BCF (pH 7.4): 9297.77
    ACD/KOC (pH 7.4): 24107.65
    Polar Surface Area: 52 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 41.2±5.0 dyne/cm
    Molar Volume: 260.6±5.0 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) =  6.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-006  (Modified Grain method)
    Subcooled liquid VP: 3.47E-005 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):  0.07403
       log Kow used: 6.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-008  atm-m3/mole
   Group Method:   5.23E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.836E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.28  (KowWin est)
  Log Kaw used:  -5.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5569
   Biowin2 (Non-Linear Model)     :   0.7808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1588
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2979
 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):  0.00463 Pa (3.47E-005 mm Hg)
  Log Koa (Koawin est  ): 11.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000648 
       Octanol/air (Koa) model:  0.165 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0229 
       Mackay model           :  0.0493 
       Octanol/air (Koa) model:  0.93 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.4979 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3815
      Log Koc:  3.581 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.134 (BCF = 1.362e+004)
       log Kow used: 6.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.858E+004  hours   (774.1 days)
    Half-Life from Model Lake : 2.028E+005  hours   (8451 days)

 Removal In Wastewater Treatment:
    Total removal:              93.04  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.0317          2.2          1000       
   Water     3.04            900          1000       
   Soil      34.3            1.8e+003     1000       
   Sediment  62.6            8.1e+003     0          
     Persistence Time: 2.82e+003 hr

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