ChemSpider 2D Image | N,N-Dimethyl-N',N'-bis[(4-methyl-3-cyclohexen-1-yl)methyl]-1,3-propanediamine | C21H38N2

N,N-Dimethyl-N',N'-bis[(4-methyl-3-cyclohexen-1-yl)methyl]-1,3-propanediamine

  • Molecular FormulaC21H38N2
  • Average mass318.540 Da
  • Monoisotopic mass318.303497 Da
  • ChemSpider ID2141609

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

1,3-Propanediamine, N1,N1-dimethyl-N3,N3-bis[(4-methyl-3-cyclohexen-1-yl)methyl]- [ACD/Index Name]
N,N-Dimethyl-N',N'-bis[(4-methyl-3-cyclohexen-1-yl)methyl]-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-N',N'-bis[(4-methyl-3-cyclohexen-1-yl)methyl]-1,3-propanediamine [ACD/IUPAC Name]
N,N-Diméthyl-N',N'-bis[(4-méthyl-3-cyclohexén-1-yl)méthyl]-1,3-propanediamine [French] [ACD/IUPAC Name]
(3-{bis[(4-methyl-3-cyclohexen-1-yl)methyl]amino}propyl)dimethylamine
(3-{BIS[(4-METHYLCYCLOHEX-3-EN-1-YL)METHYL]AMINO}PROPYL)DIMETHYLAMINE
[3-(DIMETHYLAMINO)PROPYL]BIS[(4-METHYLCYCLOHEX-3-EN-1-YL)METHYL]AMINE
352641-56-6 [RN]
AC1MF5RX
AGN-PC-0KM8KR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0049228.P001 [DBID]
CBMicro_049232 [DBID]
EU-0080693 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 402.4±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 175.0±9.0 °C
    Index of Refraction: 1.501
    Molar Refractivity: 101.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.03
    ACD/LogD (pH 5.5): 1.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.65
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 22.18
    ACD/KOC (pH 7.4): 66.98
    Polar Surface Area: 6 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 32.9±3.0 dyne/cm
    Molar Volume: 346.1±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-006  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  0.3247
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-007  atm-m3/mole
   Group Method:   1.04E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.279E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -4.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1854
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9856  (months      )
   Biowin4 (Primary Survey Model) :   2.8121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0009
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2902
 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):  0.00339 Pa (2.54E-005 mm Hg)
  Log Koa (Koawin est  ): 11.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  0.0438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.031 
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.3923 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.962 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.5E+005
      Log Koc:  5.740 

 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 = 4.238 (BCF = 1.73e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.005E+005  hours   (4187 days)
    Half-Life from Model Lake : 1.096E+006  hours   (4.568E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.00226         0.219        1000       
   Water     2.05            1.44e+003    1000       
   Soil      33.9            2.88e+003    1000       
   Sediment  64              1.3e+004     0          
     Persistence Time: 4.33e+003 hr

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