ChemSpider 2D Image | Hexetidine | C21H45N3

Hexetidine

  • Molecular FormulaC21H45N3
  • Average mass339.602 Da
  • Monoisotopic mass339.361359 Da
  • ChemSpider ID3481

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

1,3-Bis(2-ethylhexyl)-5-methylhexahydro-5-pyrimidinamin [German] [ACD/IUPAC Name]
1,3-Bis(2-ethylhexyl)-5-methylhexahydro-5-pyrimidinamine [ACD/IUPAC Name]
1,3-Bis(2-éthylhexyl)-5-méthylhexahydro-5-pyrimidinamine [French] [ACD/IUPAC Name]
1,3-Bis(2-ethylhexyl)-5-methylhexahydropyrimidin-5-amine
1,3-Bis(2-ethylhexyl)hexahydro-5-methyl-5-pyrimidinamine
1,3-Bis(b-ethylhexyl)-5-methyl-5-aminohexahydropyrimidine
141-94-6 [RN]
5-Amino-1,3-di(b-ethylhexyl)hexahydro-5-methylpyrimidine
5-Pyrimidinamine, 1,3-bis(2-ethylhexyl)hexahydro-5-methyl- [ACD/Index Name]
hexetidina [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

259187_ALDRICH [DBID]
AI3-15546 [DBID]
AIDS047932 [DBID]
AIDS-047932 [DBID]
Caswell No. 033BB [DBID]
DivK1c_000280 [DBID]
KBio1_000280 [DBID]
KBio2_000716 [DBID]
KBio2_003284 [DBID]
KBio2_005852 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 388.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 175.0±13.8 °C
Index of Refraction: 1.467
Molar Refractivity: 107.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 16.96
ACD/KOC (pH 5.5): 38.12
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 414.41
ACD/KOC (pH 7.4): 931.28
Polar Surface Area: 33 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 30.9±3.0 dyne/cm
Molar Volume: 388.6±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  160 @ 0.4 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.344
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.936E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -6.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3621
   Biowin2 (Non-Linear Model)     :   0.0397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2097  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0871
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9357
 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):  0.00205 Pa (1.54E-005 mm Hg)
  Log Koa (Koawin est  ): 11.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.0452 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0501 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.8218 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.121 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.822E+005
      Log Koc:  5.834 

 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 = 2.351 (BCF = 224.3)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.459E+004  hours   (1858 days)
    Half-Life from Model Lake : 4.866E+005  hours   (2.027E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.0213          0.871        1000       
   Water     8.96            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  35.5            8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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