ChemSpider 2D Image | 2,2'-{[(5-Methyl-1H-benzotriazol-1-yl)methyl]imino}diethanol | C12H18N4O2

2,2'-{[(5-Methyl-1H-benzotriazol-1-yl)methyl]imino}diethanol

  • Molecular FormulaC12H18N4O2
  • Average mass250.297 Da
  • Monoisotopic mass250.142975 Da
  • ChemSpider ID13190721

More details:

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

1-((BIS(2-HYDROXYETHYL)AMINO)METHYL)-5-METHYL-1H-BENZOTRIAZOLE
1-[[Bis(2-hydroxyethyl)amino]methyl]-5-methyl-1H-benzotriazole
2,2'-[[(5-methyl-1H-benzotriazol-1-yl)methyl]imino]bisethanol
2,2'-{[(5-Methyl-1H-benzotriazol-1-yl)methyl]imino}diethanol [ACD/IUPAC Name]
2,2'-{[(5-Methyl-1H-benzotriazol-1-yl)methyl]imino}diethanol [German] [ACD/IUPAC Name]
2,2'-{[(5-Méthyl-1H-benzotriazol-1-yl)méthyl]imino}diéthanol [French] [ACD/IUPAC Name]
279-501-3 [EINECS]
80584-88-9 [RN]
Ethanol, 2,2'-[[(5-methyl-1H-1,2,3-benzotriazol-1-yl)methyl]imino]bis- [ACD/Index Name]
2,2'-(((5-methyl-1H-benzo[d][1,2,3]triazol-1-yl)methyl)azanediyl)bis(ethan-1-ol)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

19F85QP16O [DBID]
UNII:19F85QP16O [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 488.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.4±3.0 kJ/mol
Flash Point: 249.0±25.9 °C
Index of Refraction: 1.624
Molar Refractivity: 68.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.67
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 46.41
Polar Surface Area: 74 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 193.5±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) =  -0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-010  (Modified Grain method)
    Subcooled liquid VP: 1.18E-008 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):  8.627e+005
       log Kow used: -0.65 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (KowWin est)
  Log Kaw used:  -12.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7953
   Biowin2 (Non-Linear Model)     :   0.5110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5181
   Biowin6 (MITI Non-Linear Model):   0.3282
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5014
 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):  1.57E-006 Pa (1.18E-008 mm Hg)
  Log Koa (Koawin est  ): 12.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91 
       Octanol/air (Koa) model:  0.333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.1226 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.42
      Log Koc:  1.860 

 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: -0.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.298E+011  hours   (9.577E+009 days)
    Half-Life from Model Lake : 2.507E+012  hours   (1.045E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.22e-006       2.4          1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr

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