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ChemSpider 2D Image | BUTROL | C18H34N4O9

BUTROL

  • Molecular FormulaC18H34N4O9
  • Average mass450.484 Da
  • Monoisotopic mass450.232574 Da
  • ChemSpider ID65044
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[(1R,2S)-2,3-dihydroxy-1-(hydroxymethyl)propyl]- [ACD/Index Name]
151852-61-8 [RN]
2,2',2''-{10-[(2R,3S)-1,3,4-Trihydroxy-2-butanyl]-1,4,7,10-tetraazacyclododecan-1,4,7-triyl}triessigsäure [German] [ACD/IUPAC Name]
2,2',2''-{10-[(2R,3S)-1,3,4-Trihydroxy-2-butanyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triyl}triacetic acid [ACD/IUPAC Name]
Acide 2,2',2''-{10-[(2R,3S)-1,3,4-trihydroxy-2-butanyl]-1,4,7,10-tétraazacyclododécane-1,4,7-triyl}triacétique [French] [ACD/IUPAC Name]
BUTROL
SMG09YI7I8
UNII:SMG09YI7I8
2,2',2''-(10-((2R,3S)-1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
2-[4,10-bis(carboxymethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 738.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.5 mmHg at 25°C
    Enthalpy of Vaporization: 123.0±6.0 kJ/mol
    Flash Point: 400.4±32.9 °C
    Index of Refraction: 1.551
    Molar Refractivity: 106.9±0.3 cm3
    #H bond acceptors: 13
    #H bond donors: 6
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: -2.35
    ACD/LogD (pH 5.5): -5.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 186 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 61.9±3.0 dyne/cm
    Molar Volume: 335.2±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) =  -6.79
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  739.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  341.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.33E-023  (Modified Grain method)
        Subcooled liquid VP: 1.34E-019 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: -6.79 (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 :   1.72E-033  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.974E-029 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -6.79  (KowWin est)
      Log Kaw used:  -31.153  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  24.363
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4063
       Biowin2 (Non-Linear Model)     :   0.0009
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7582  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5908  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3630
       Biowin6 (MITI Non-Linear Model):   0.0271
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -3.6666
     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):  1.79E-017 Pa (1.34E-019 mm Hg)
      Log Koa (Koawin est  ): 24.363
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.68E+011 
           Octanol/air (Koa) model:  5.66E+011 
       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 = 416.6063 E-12 cm3/molecule-sec
          Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.485 Min
       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    :  136.5
          Log Koc:  2.135 
    
     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: -6.79 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.72E-033 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.225E+029  hours   (3.01E+028 days)
        Half-Life from Model Lake : 7.882E+030  hours   (3.284E+029 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       8.05e-013       0.616        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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