ChemSpider 2D Image | 1-(Cyclopentyloxy)-3-[(ethylcarbamoyl)(isopropyl)amino]-2-propanyl isopropylcarbamate | C18H35N3O4

1-(Cyclopentyloxy)-3-[(ethylcarbamoyl)(isopropyl)amino]-2-propanyl isopropylcarbamate

  • Molecular FormulaC18H35N3O4
  • Average mass357.488 Da
  • Monoisotopic mass357.262756 Da
  • ChemSpider ID8745719

More details:

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

1-(Cyclopentyloxy)-3-[(ethylcarbamoyl)(isopropyl)amino]-2-propanyl isopropylcarbamate [ACD/IUPAC Name]
1-(Cyclopentyloxy)-3-[(ethylcarbamoyl)(isopropyl)amino]-2-propanyl-isopropylcarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(1-methylethyl)-, 2-(cyclopentyloxy)-1-[[[(ethylamino)carbonyl](1-methylethyl)amino]methyl]ethyl ester [ACD/Index Name]
Isopropylcarbamate de 1-(cyclopentyloxy)-3-[(éthylcarbamoyl)(isopropyl)amino]-2-propanyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 543.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.4±28.7 °C
Index of Refraction: 1.495
Molar Refractivity: 98.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.35
ACD/KOC (pH 5.5): 1951.32
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.35
ACD/KOC (pH 7.4): 1951.27
Polar Surface Area: 80 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 336.3±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 5.08E-007 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):  17.18
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  944.12 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.477E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -13.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3095
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5158  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3038
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6792
 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):  6.77E-005 Pa (5.08E-007 mm Hg)
  Log Koa (Koawin est  ): 16.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  9.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.7516 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1602
      Log Koc:  3.205 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.565 (BCF = 36.7)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.085E+012  hours   (8.687E+010 days)
    Half-Life from Model Lake : 2.274E+013  hours   (9.476E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.28e-008       3.53         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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