ChemSpider 2D Image | MFCD00025911 | C15H22N2O6

MFCD00025911

  • Molecular FormulaC15H22N2O6
  • Average mass326.345 Da
  • Monoisotopic mass326.147797 Da
  • ChemSpider ID4302389

More details:

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

(4-Méthyl-1,3-phénylène)biscarbamate de bis(2-méthoxyéthyle) [French] [ACD/IUPAC Name]
145098-57-3 [RN]
Bis(2-methoxyethyl) (4-methyl-1,3-phenylene)biscarbamate [ACD/IUPAC Name]
Bis(2-methoxyethyl)-(4-methyl-1,3-phenylen)biscarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N'-(4-methyl-1,3-phenylene)bis-, bis(2-methoxyethyl) ester [ACD/Index Name]
MFCD00025911
N,N'-BIS(2-METHOXYETHOXYCARBONYL)-4-METHYL-1,3-PHENYLENEDIAMINE
2-methoxyethyl N-(5-{[(2-methoxyethoxy)carbonyl]amino}-2-methylphenyl)carbamate
Bis(2-methoxyethyl) (4-methyl-1,3-phenylene)dicarbamate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 376.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.2±27.9 °C
Index of Refraction: 1.560
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.36
ACD/KOC (pH 5.5): 655.04
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.36
ACD/KOC (pH 7.4): 655.06
Polar Surface Area: 95 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 263.4±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    Subcooled liquid VP: 1.16E-005 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):  1304
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.491E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -11.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1112
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0782
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3917
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 12.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  1.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.8395 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.12
      Log Koc:  1.150 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.828E+010  hours   (1.178E+009 days)
    Half-Life from Model Lake : 3.085E+011  hours   (1.285E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.25e-007       1.13         1000       
   Water     41.1            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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