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Search term: 121080-96-4 (Found by approved synonym)
ChemSpider 2D Image | H-D-Hcit-OH | C7H15N3O3

H-D-Hcit-OH

  • Molecular FormulaC7H15N3O3
  • Average mass189.212 Da
  • Monoisotopic mass189.111343 Da
  • ChemSpider ID5367534

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(R)-2-Amino-6-ureidohexanoic acid
121080-96-4 [RN]
D-Lysine, N6-(aminocarbonyl)- [ACD/Index Name]
H-D-Hcit-OH
N6-Carbamoyl-D-lysin [German] [ACD/IUPAC Name]
N6-Carbamoyl-D-lysine [ACD/IUPAC Name]
N6-Carbamoyl-D-lysine [French] [ACD/IUPAC Name]
N6-(Aminocarbonyl)-D-lysine
(2R)-2-AMINO-6-(CARBAMOYLAMINO)HEXANOIC ACID
(2R)-2-azaniumyl-6-(carbamoylamino)hexanoate
More...

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

ZINC02041822 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 393.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±6.0 kJ/mol
    Flash Point: 191.5±27.9 °C
    Index of Refraction: 1.525
    Molar Refractivity: 46.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 6
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: -1.60
    ACD/LogD (pH 5.5): -3.58
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 118 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 152.4±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) =  -3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.4E-009  (Modified Grain method)
    Subcooled liquid VP: 4.35E-006 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):  1.788e+004
       log Kow used: -3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4403e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Neutral Organics-acid
       Ureas(substituted)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.127E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.44  (KowWin est)
  Log Kaw used:  -14.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.8884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1701  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0036  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5107
   Biowin6 (MITI Non-Linear Model):   0.3850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1383
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00058 Pa (4.35E-006 mm Hg)
  Log Koa (Koawin est  ): 11.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00517 
       Octanol/air (Koa) model:  0.0574 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.157 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.821 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1131 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -3.44 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.119E+013  hours   (8.831E+011 days)
    Half-Life from Model Lake : 2.312E+014  hours   (9.634E+012 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       1.3e-009        5.23         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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