ChemSpider 2D Image | Nalpha-[(Benzyloxy)carbonyl]-N-(2-furylmethyl)-4-nitrophenylalaninamide | C22H21N3O6

Nα-[(Benzyloxy)carbonyl]-N-(2-furylmethyl)-4-nitrophenylalaninamide

  • Molecular FormulaC22H21N3O6
  • Average mass423.419 Da
  • Monoisotopic mass423.143036 Da
  • ChemSpider ID2151038

More details:

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

Carbamic acid, N-[2-[(2-furanylmethyl)amino]-1-[(4-nitrophenyl)methyl]-2-oxoethyl]-, phenylmethyl ester [ACD/Index Name]
Nα-[(Benzyloxy)carbonyl]-N-(2-furylmethyl)-4-nitrophenylalaninamid [German] [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-N-(2-furylmethyl)-4-nitrophenylalaninamide [ACD/IUPAC Name]
Nα-[(Benzyloxy)carbonyl]-N-(2-furylméthyl)-4-nitrophénylalaninamide [French] [ACD/IUPAC Name]
BENZYL N-(1-{[(FURAN-2-YL)METHYL]CARBAMOYL}-2-(4-NITROPHENYL)ETHYL)CARBAMATE
BENZYL N-{1-[(FURAN-2-YLMETHYL)CARBAMOYL]-2-(4-NITROPHENYL)ETHYL}CARBAMATE
N-[(benzyloxy)carbonyl]-N-(2-furylmethyl)-4-nitrophenylalaninamide

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

BAS 01995319 [DBID]
BIM-0008492.P001 [DBID]
CBMicro_008467 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 698.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 376.2±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.07
ACD/KOC (pH 5.5): 1658.89
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.88
ACD/KOC (pH 7.4): 1657.45
Polar Surface Area: 126 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 322.9±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-013  (Modified Grain method)
    Subcooled liquid VP: 8.8E-011 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):  1.801
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.765E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -12.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7134
   Biowin2 (Non-Linear Model)     :   0.6374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9401  (months      )
   Biowin4 (Primary Survey Model) :   3.4639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7711
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1751
 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):  1.17E-008 Pa (8.8E-011 mm Hg)
  Log Koa (Koawin est  ): 16.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  256 
       Octanol/air (Koa) model:  3.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.6646 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.712E+005
      Log Koc:  5.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.730 (BCF = 53.66)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.781E+011  hours   (1.992E+010 days)
    Half-Life from Model Lake : 5.215E+012  hours   (2.173E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.000222        1.84         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.371           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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