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Search term: NC(=N)c1ccc(cc1)[C@H](NC(=O)OCc1ccccc1)P(O)(O)=O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | [(R)-{[(Benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonic acid | C16H18N3O5P

[(R)-{[(Benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonic acid

  • Molecular FormulaC16H18N3O5P
  • Average mass363.305 Da
  • Monoisotopic mass363.098419 Da
  • ChemSpider ID394295
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(R)-{[(Benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonic acid [ACD/IUPAC Name]
[(R)-{[(Benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonsäure [German] [ACD/IUPAC Name]
Acide [(R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphényl)méthyl]phosphonique [French] [ACD/IUPAC Name]
Carbamic acid, N-[(R)-[4-[(Z)-aminoiminomethyl]phenyl]phosphonomethyl]-, phenylmethyl ester [ACD/Index Name]
(R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methylphosphonic acid
[n-(benzyloxycarbonyl)amino](4-amidinophenyl)methane-phosphonate
ZAP

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 89.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.04
ACD/LogD (pH 5.5): -2.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 156 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 68.1±7.0 dyne/cm
Molar Volume: 247.4±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.06E-011  (Modified Grain method)
    Subcooled liquid VP: 2.58E-010 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):  1835
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.579E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -22.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7822
   Biowin2 (Non-Linear Model)     :   0.6588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3716  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4037
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2211
 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):  3.44E-008 Pa (2.58E-010 mm Hg)
  Log Koa (Koawin est  ): 23.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.2 
       Octanol/air (Koa) model:  6.24E+010 
   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 =  53.4078 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  537.3
      Log Koc:  2.730 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.252E-003  L/mol-sec
  Kb Half-Life at pH 8:      17.543  years  
  Kb Half-Life at pH 7:     175.425  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.498E+021  hours   (1.458E+020 days)
    Half-Life from Model Lake : 3.816E+022  hours   (1.59E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.46e-014       4.81         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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