Found 1 result

Search term: (2S,3R)-capreomycidine (Found by approved synonym)

ChemSpider 2D Image | (2S,3R)-capreomycidine | C6H12N4O2

(2S,3R)-capreomycidine

  • Molecular FormulaC6H12N4O2
  • Average mass172.185 Da
  • Monoisotopic mass172.096024 Da
  • ChemSpider ID4450236
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-Amino[(4R)-2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl]acetic acid [ACD/IUPAC Name]
(2S)-Amino[(4R)-2-amino-1,4,5,6-tetrahydro-4-pyrimidinyl]essigsäure [German] [ACD/IUPAC Name]
(2S,3R)-capreomycidine
4-Pyrimidineacetic acid, α-aminohexahydro-2-imino-, (αS,4R)- [ACD/Index Name]
Acide (2S)-amino[(4R)-2-amino-1,4,5,6-tétrahydro-4-pyrimidinyl]acétique [French] [ACD/IUPAC Name]
(2S,3R)-capreo-mycidine 5
AMINO-(2-IMINO-HEXAHYDRO-PYRIMIDIN-4-YL)-ACETIC ACID
L-Capreomycidine

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

Density: 1.8±0.1 g/cm3
Boiling Point: 341.1±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.3±6.0 kJ/mol
Flash Point: 160.1±29.6 °C
Index of Refraction: 1.733
Molar Refractivity: 39.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -4.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 111 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 83.2±7.0 dyne/cm
Molar Volume: 98.1±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) =  -5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  1e+006
       log Kow used: -5.10 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.522E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.10  (KowWin est)
  Log Kaw used:  -16.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8921
   Biowin2 (Non-Linear Model)     :   0.9102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2077  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0282  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4156
   Biowin6 (MITI Non-Linear Model):   0.2057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8337
 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):  5.23E-005 Pa (3.92E-007 mm Hg)
  Log Koa (Koawin est  ): 11.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0574 
       Octanol/air (Koa) model:  0.0356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.675 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.74 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.0214 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.748 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.8
      Log Koc:  1.358 

 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: -5.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.733E+014  hours   (2.389E+013 days)
    Half-Life from Model Lake : 6.255E+015  hours   (2.606E+014 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       1.94e-010       1.69         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






Advertisement