ChemSpider 2D Image | D-Arginine, N2-(bromoacetyl)- | C8H15BrN4O3

D-Arginine, N2-(bromoacetyl)-

  • Molecular FormulaC8H15BrN4O3
  • Average mass295.134 Da
  • Monoisotopic mass294.032745 Da
  • ChemSpider ID2339773
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

31373-68-9 [RN]
D-Arginine, N2-(bromoacetyl)-
D-Ornithine, N2-(2-bromoacetyl)-N5-(diaminomethylene)- [ACD/Index Name]
N2-(2-Bromoacétyl)-N5-(diaminométhylène)-D-ornithine [French] [ACD/IUPAC Name]
N2-(Bromacetyl)-N5-(diaminomethylen)-D-ornithin [German] [ACD/IUPAC Name]
N2-(Bromoacetyl)-N5-(diaminomethylene)-D-ornithine [ACD/IUPAC Name]
(2R)-2-(2-BROMOACETAMIDO)-5-[(DIAMINOMETHYLIDENE)AMINO]PENTANOIC ACID
(R)-2-(2-Bromoacetamido)-5-guanidinopentanoic acid
bromoacetylarginine
Bromoacetyl-D-arginine

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.622
Molar Refractivity: 59.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -3.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 168.8±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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-009  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  3534
       log Kow used: -0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Haloacetamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.912E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.87  (KowWin est)
  Log Kaw used:  -19.553  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8437
   Biowin2 (Non-Linear Model)     :   0.0919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8863  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0483  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3856
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7522
 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):  2.33E-005 Pa (1.75E-007 mm Hg)
  Log Koa (Koawin est  ): 18.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  1.18E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.823 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.5286 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.867 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.66
      Log Koc:  1.660 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.85E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.468E+018  hours   (6.118E+016 days)
    Half-Life from Model Lake : 1.602E+019  hours   (6.674E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.24e-013       4.31         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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