ChemSpider 2D Image | 4-(2-Methyl-2-propanyl)phenyl 1-carbamimidoyl-4-piperidinecarboxylate | C17H25N3O2

4-(2-Methyl-2-propanyl)phenyl 1-carbamimidoyl-4-piperidinecarboxylate

  • Molecular FormulaC17H25N3O2
  • Average mass303.399 Da
  • Monoisotopic mass303.194672 Da
  • ChemSpider ID129067

More details:

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

1-Carbamimidoyl-4-pipéridinecarboxylate de 4-(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenyl 1-carbamimidoyl-4-piperidinecarboxylate [ACD/IUPAC Name]
4-(2-Methyl-2-propanyl)phenyl-1-carbamimidoyl-4-piperidincarboxylat [German] [ACD/IUPAC Name]
4-piperidinecarboxylic acid, 1-(aminoiminomethyl)-, 4-(1,1-dimethylethyl)phenyl ester
4-Piperidinecarboxylic acid, 1-[(E)-aminoiminomethyl]-, 4-(1,1-dimethylethyl)phenyl ester [ACD/Index Name]
4-(1,1-Dimethylethyl)phenyl 1-(aminoiminomethyl)-4-piperidinecarboxylate
4-(TERT-BUTYL)PHENYL 1-(AMINOIMINOMETHYL)-4-PIPERIDINECARBOXYLA TE
91283-32-8 [RN]
amidinopiperidine-4-carboxylic acid 4-tert-butylphenyl ester
Apcabe

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

Density: 1.2±0.1 g/cm3
Boiling Point: 425.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 210.8±31.5 °C
Index of Refraction: 1.574
Molar Refractivity: 85.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.99
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.99
Polar Surface Area: 79 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 260.1±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-007  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  32.03
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2338.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -10.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5934
   Biowin2 (Non-Linear Model)     :   0.7420
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4568  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3463
   Biowin6 (MITI Non-Linear Model):   0.1158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3873
 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):  0.000532 Pa (3.99E-006 mm Hg)
  Log Koa (Koawin est  ): 13.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00564 
       Octanol/air (Koa) model:  22.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.311 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7611 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.24 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.898E+004
      Log Koc:  4.278 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.226E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.792  years  
  Kb Half-Life at pH 7:      17.918  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.612 (BCF = 40.88)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.863E+009  hours   (1.61E+008 days)
    Half-Life from Model Lake : 4.214E+010  hours   (1.756E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       2.55e-006       2.22         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.292           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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