ChemSpider 2D Image | 4-(2-Oxiranylmethoxy)-N,N-bis(2-oxiranylmethyl)aniline | C15H19NO4

4-(2-Oxiranylmethoxy)-N,N-bis(2-oxiranylmethyl)aniline

  • Molecular FormulaC15H19NO4
  • Average mass277.316 Da
  • Monoisotopic mass277.131409 Da
  • ChemSpider ID56325

More details:

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

Aniline, p-(2,3-epoxypropoxy)-N,N-bis(2,3-epoxypropyl) [ACD/Index Name]
1393091 [Beilstein]
225-716-2 [EINECS]
2-Oxiranemethanamine, N-[4-(2-oxiranylmethoxy)phenyl]-N-(2-oxiranylmethyl)-
2-Oxiranemethanamine, N-[4-(oxiranylmethoxy)phenyl]-N-(oxiranylmethyl)- [ACD/Index Name]
4-(2-Oxiranylmethoxy)-N,N-bis(2-oxiranylmethyl)anilin [German] [ACD/IUPAC Name]
4-(2-Oxiranylmethoxy)-N,N-bis(2-oxiranylmethyl)aniline [ACD/IUPAC Name]
4-(2-Oxiranylméthoxy)-N,N-bis(2-oxiranylméthyl)aniline [French] [ACD/IUPAC Name]
4-(Oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)aniline [ACD/IUPAC Name]
5026-74-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

412813_ALDRICH [DBID]
BRN 1393091 [DBID]
TK 12759 [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: 461.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 144.9±19.0 °C
Index of Refraction: 1.612
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 36.13
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 42.82
Polar Surface Area: 50 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 212.3±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-006  (Modified Grain method)
    Subcooled liquid VP: 6E-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):  2996
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.918E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -10.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4999
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2474  (months      )
   Biowin4 (Primary Survey Model) :   3.2075  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2795
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3779
 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):  0.008 Pa (6E-005 mm Hg)
  Log Koa (Koawin est  ): 11.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000375 
       Octanol/air (Koa) model:  0.0865 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  0.874 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.6415 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.012E-002  L/mol-sec
  Ka Half-Life at pH 7:      10.913  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.893E+009  hours   (7.888E+007 days)
    Half-Life from Model Lake : 2.065E+010  hours   (8.605E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       5.67e-006       1.64         1000       
   Water     44.7            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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