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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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