ChemSpider 2D Image | Pentyl {4-[(N,N-diethylglycyl)amino]-3,5-dimethylphenyl}carbamate | C20H33N3O3

Pentyl {4-[(N,N-diethylglycyl)amino]-3,5-dimethylphenyl}carbamate

  • Molecular FormulaC20H33N3O3
  • Average mass363.494 Da
  • Monoisotopic mass363.252197 Da
  • ChemSpider ID206869

More details:

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

{4-[(N,N-Diéthylglycyl)amino]-3,5-diméthylphényl}carbamate de pentyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[4-[[2-(diethylamino)acetyl]amino]-3,5-dimethylphenyl]-, pentyl ester [ACD/Index Name]
Pentyl {4-[(N,N-diethylglycyl)amino]-3,5-dimethylphenyl}carbamate [ACD/IUPAC Name]
Pentyl-{4-[(N,N-diethylglycyl)amino]-3,5-dimethylphenyl}carbamat [German] [ACD/IUPAC Name]
7401-51-6 [RN]
Pentyl 4-(((diethylamino)acetyl)amino)-3,5-dimethylphenylcarbamate
PENTYL N-{4-[2-(DIETHYLAMINO)ACETAMIDO]-3,5-DIMETHYLPHENYL}CARBAMATE

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

AIDS124603 [DBID]
AIDS-124603 [DBID]
NSC 40033 [DBID]
NSC40033 [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: 455.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.0±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 16.21
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 131.90
ACD/KOC (pH 7.4): 801.99
Polar Surface Area: 71 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 333.8±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-010  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  6.641
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0172 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 :   2.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.469E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -9.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8767
   Biowin2 (Non-Linear Model)     :   0.9107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1888  (months      )
   Biowin4 (Primary Survey Model) :   3.5664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0755
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1156
 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):  2.84E-006 Pa (2.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  5.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.2329 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.712E+004
      Log Koc:  4.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.007E-004  L/mol-sec
  Kb Half-Life at pH 8:     109.444  years  
  Kb Half-Life at pH 7:    1094.440  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.904 (BCF = 80.15)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.277E+008  hours   (1.782E+007 days)
    Half-Life from Model Lake : 4.666E+009  hours   (1.944E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00074         1.02         1000       
   Water     9.57            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.609           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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