ChemSpider 2D Image | MFCD00026935 | C17H26N2O6

MFCD00026935

  • Molecular FormulaC17H26N2O6
  • Average mass354.398 Da
  • Monoisotopic mass354.179077 Da
  • ChemSpider ID292715

More details:

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

(4-Méthyl-1,3-phénylène)biscarbamate de bis(2-éthoxyéthyle) [French] [ACD/IUPAC Name]
54767-76-9 [RN]
Bis(2-ethoxyethyl) (4-methyl-1,3-phenylene)biscarbamate [ACD/IUPAC Name]
Bis(2-ethoxyethyl)-(4-methyl-1,3-phenylen)biscarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N'-(4-methyl-1,3-phenylene)bis-, bis(2-ethoxyethyl) ester [ACD/Index Name]
MFCD00026935
N,N'-BIS(2-ETHOXYETHOXYCARBONYL)-4-METHYL-1,3-PHENYLENEDIAMINE
2-ethoxyethyl N-(5-{[(2-ethoxyethoxy)carbonyl]amino}-2-methylphenyl)carbamate
Bis(2-ethoxyethyl) (4-methyl-1,3-phenylene)dicarbamate

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

NSC319026 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 404.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.7±28.7 °C
Index of Refraction: 1.550
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.36
ACD/KOC (pH 5.5): 1479.22
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 188.36
ACD/KOC (pH 7.4): 1479.27
Polar Surface Area: 95 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 296.4±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-007  (Modified Grain method)
    Subcooled liquid VP: 3.16E-006 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):  128.2
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.387 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Surfactants-nonionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.657E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -11.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0979
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2304  (months      )
   Biowin4 (Primary Survey Model) :   3.6357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0628
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3397
 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):  0.000421 Pa (3.16E-006 mm Hg)
  Log Koa (Koawin est  ): 13.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00712 
       Octanol/air (Koa) model:  7.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.205 
       Mackay model           :  0.363 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.5271 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.284 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.04
      Log Koc:  1.682 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.639E-002  L/mol-sec
  Kb Half-Life at pH 8:     172.923  days   
  Kb Half-Life at pH 7:       4.734  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.794 (BCF = 6.23)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.673E+010  hours   (6.969E+008 days)
    Half-Life from Model Lake : 1.825E+011  hours   (7.603E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       6.39e-007       1.08         1000       
   Water     24.5            1.44e+003    1000       
   Soil      75.4            2.88e+003    1000       
   Sediment  0.0902          1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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