ChemSpider 2D Image | 6-[(2Z)-5-(Chloromethyl)-2-imino-1,3-oxazolidin-3-yl]-N,N,N',N'-tetramethyl-1,3,5-triazine-2,4-diamine | C11H18ClN7O

6-[(2Z)-5-(Chloromethyl)-2-imino-1,3-oxazolidin-3-yl]-N,N,N',N'-tetramethyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC11H18ClN7O
  • Average mass299.760 Da
  • Monoisotopic mass299.126129 Da
  • ChemSpider ID492065

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3,5-Triazine-2,4-diamine, 6-[(2Z)-5-(chloromethyl)-2-imino-3-oxazolidinyl]-N2,N2,N4,N4-tetramethyl- [ACD/Index Name]
6-[(2Z)-5-(Chlormethyl)-2-imino-1,3-oxazolidin-3-yl]-N,N,N',N'-tetramethyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-[(2Z)-5-(Chloromethyl)-2-imino-1,3-oxazolidin-3-yl]-N,N,N',N'-tetramethyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-[(2Z)-5-(Chlorométhyl)-2-imino-1,3-oxazolidin-3-yl]-N,N,N',N'-tétraméthyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
Oxazolidin-2-imine, 5-chloromethyl-3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]

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

A0782/0036625 [DBID]
BAS 01258504 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 440.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 219.9±26.5 °C
Index of Refraction: 1.654
Molar Refractivity: 76.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.24
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.48
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 64.93
Polar Surface Area: 81 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 208.4±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-008  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  128.8
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0925
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6081  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6811  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1482
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7794
 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):  0.000411 Pa (3.08E-006 mm Hg)
  Log Koa (Koawin est  ): 12.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00731 
       Octanol/air (Koa) model:  1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.209 
       Mackay model           :  0.369 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3468 E-12 cm3/molecule-sec
      Half-Life =     0.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.852 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.289 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.093 

 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 = 0.766 (BCF = 5.833)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.11E+008  hours   (3.379E+007 days)
    Half-Life from Model Lake : 8.847E+009  hours   (3.686E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       5.69e-006       15.7         1000       
   Water     15.6            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 4.03e+003 hr

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