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Search term: 3002-18-4 (Found by approved synonym)
ChemSpider 2D Image | 2,2',2''-nitrilotrisethyl triacetate | C12H21NO6

2,2',2''-nitrilotrisethyl triacetate

  • Molecular FormulaC12H21NO6
  • Average mass275.298 Da
  • Monoisotopic mass275.136902 Da
  • ChemSpider ID68829

More details:

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

2,2',2''-nitrilotrisethyl triacetate
221-089-4 [EINECS]
3002-18-4 [RN]
Ethanol, 2,2',2''-nitrilotris-, triacetate (ester) [ACD/Index Name]
Nitrilotri-2,1-ethandiyl-triacetat [German] [ACD/IUPAC Name]
Nitrilotri-2,1-ethanediyl triacetate [ACD/IUPAC Name]
Nitrilotriethane-2,1-diyl triacetate
Triacétate de nitrilotri-2,1-éthanediyle [French] [ACD/IUPAC Name]
[3002-18-4] [RN]
2,2',2''-Nitrilotris(ethane-2,1-diyl) triacetate
More...

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

AI3-18283 [DBID]
NSC 3151 [DBID]
NSC3151 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.6±22.3 °C
Index of Refraction: 1.458
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.47
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.07
ACD/KOC (pH 7.4): 57.54
Polar Surface Area: 82 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 244.3±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00106  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.335e+005
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5656e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-012  atm-m3/mole
   Group Method:   1.14E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.876E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -10.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9338
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8494  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1372
   Biowin6 (MITI Non-Linear Model):   0.9762
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1940
 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):  0.141 Pa (0.00106 mm Hg)
  Log Koa (Koawin est  ): 10.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  0.00705 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000766 
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.361 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6929 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.8
      Log Koc:  2.373 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.804E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.698  days   
  Kb Half-Life at pH 7:     166.979  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.521E+010  hours   (3.551E+009 days)
    Half-Life from Model Lake : 9.296E+011  hours   (3.873E+010 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       2.67e-007       2.48         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 584 hr

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