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ChemSpider 2D Image | 3-[4-[[4-(aminomethyl)cyclohexyl]-oxomethoxy]phenyl]propanoic acid | C17H23NO4

3-[4-[[4-(aminomethyl)cyclohexyl]-oxomethoxy]phenyl]propanoic acid

  • Molecular FormulaC17H23NO4
  • Average mass305.369 Da
  • Monoisotopic mass305.162720 Da
  • ChemSpider ID2579

More details:

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

3-[4-({[4-(Aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propanoic acid [ACD/IUPAC Name]
3-[4-({[4-(Aminomethyl)cyclohexyl]carbonyl}oxy)phenyl]propansäure [German] [ACD/IUPAC Name]
3-[4-[[4-(aminomethyl)cyclohexyl]-oxomethoxy]phenyl]propanoic acid
Acide 3-[4-({[4-(aminométhyl)cyclohexyl]carbonyl}oxy)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[[[4-(aminomethyl)cyclohexyl]carbonyl]oxy]- [ACD/Index Name]
3-{4-[4-(AMINOMETHYL)CYCLOHEXANECARBONYLOXY]PHENYL}PROPANOIC ACID
34675-84-8 [RN]
3581-69-9 [RN]
MFCD00866885 [MDL number]

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

5VPA8CPF0N [DBID]
BRN 2820321 [DBID]
C01564 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 480.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 244.6±23.2 °C
Index of Refraction: 1.552
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 90 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 258.3±3.0 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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-012  (Modified Grain method)
    Subcooled liquid VP: 8.35E-009 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):  118.6
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1100 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.802E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -11.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.045
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0575
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9787  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9964  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5416
   Biowin6 (MITI Non-Linear Model):   0.2513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5193
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11E-006 Pa (8.35E-009 mm Hg)
  Log Koa (Koawin est  ): 11.045
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.69 
       Octanol/air (Koa) model:  0.0272 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.685 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9454 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1160
      Log Koc:  3.065 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.011E-001  L/mol-sec
  Kb Half-Life at pH 8:      79.338  days   
  Kb Half-Life at pH 7:       2.172  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.847E+009  hours   (2.436E+008 days)
    Half-Life from Model Lake : 6.378E+010  hours   (2.658E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00106         5.35         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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