ChemSpider 2D Image | Benserazide | C10H15N3O5

Benserazide

  • Molecular FormulaC10H15N3O5
  • Average mass257.243 Da
  • Monoisotopic mass257.101166 Da
  • ChemSpider ID2237

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

2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide [ACD/IUPAC Name]
2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanehydrazide [French] [ACD/IUPAC Name]
2-Amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanhydrazid [German] [ACD/IUPAC Name]
2-amino-3-hydroxy-N'-(2,3,4-trihydroxybenzyl)propanohydrazide
3026
322-35-0 [RN]
762OS3ZEJU
Benserazida [Spanish] [INN]
BENSERAZIDE, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:64187 [DBID]
BRN 3984490 [DBID]
D03082 [DBID]
DivK1c_000469 [DBID]
KBio1_000469 [DBID]
KBio2_000470 [DBID]
KBio2_003038 [DBID]
KBio2_005606 [DBID]
KBio3_001404 [DBID]
KBioGR_000654 [DBID]
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  • Miscellaneous
    • Chemical Class:

      A carbohydrazide that results from the formal condensation of the carboxy group of <stereo>D</stereo><stereo>L</stereo>-serine with the primary amino group of 4-(hydrazinylmethyl)benzene-1,2,3-triol. An aromatic-<stereo>L</stereo>-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as its hydrochloride salt as an adjunct to l evodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide has no antiparkinson actions when given alone. ChEBI CHEBI:64187
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 574.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 301.0±30.1 °C
Index of Refraction: 1.679
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.03
ACD/LogD (pH 5.5): -3.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.62
Polar Surface Area: 148 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 89.1±3.0 dyne/cm
Molar Volume: 166.9±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) =  -1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-013  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  7.498e+004
       log Kow used: -1.49 (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
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-031  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.49  (KowWin est)
  Log Kaw used:  -28.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2851
   Biowin2 (Non-Linear Model)     :   0.9867
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9842  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7684  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0796
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0502
 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):  5.07E-009 Pa (3.8E-011 mm Hg)
  Log Koa (Koawin est  ): 26.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  592 
       Octanol/air (Koa) model:  2.09E+014 
   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 = 328.1390 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.469 Min
   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    :  352.7
      Log Koc:  2.547 

 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: -1.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.3E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+027  hours   (4.207E+025 days)
    Half-Life from Model Lake : 1.102E+028  hours   (4.59E+026 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       7.54e-019       0.782        1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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