ChemSpider 2D Image | SQ109 | C22H38N2

SQ109

  • Molecular FormulaC22H38N2
  • Average mass330.551 Da
  • Monoisotopic mass330.303497 Da
  • ChemSpider ID4438718

  • Double-bond stereo - Double-bond stereo

More details:

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

1,2-Ethanediamine, N1-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-N2-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
502487-67-4 [RN]
N-(Adamantan-2-yl)-N'-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(Adamantan-2-yl)-N'-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,2-ethanediamine [ACD/IUPAC Name]
N-(Adamantan-2-yl)-N'-[(2E)-3,7-diméthyl-2,6-octadién-1-yl]-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-[(2E)-3,7-dimethyl-2,6-octadienyl]-N??Œ
N-[(2E)-3,7-Dimethyl-2,6-octadienyl]-N'-tricyclo[3.3.1.13,7]dec-2-yl-1,2-ethanediamine
N1-[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]-N2-tricyclo[3.3.1.13,7]dec-2-yl-1,2-ethanediamine
N-geranyl-N'-(2-adamantyl)ethane-1,2-diamine
NSC 722041
More...

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

AIDS207396 [DBID]
AIDS-207396 [DBID]
NSC722041(FREE BASE) [DBID]
SQ-109 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 450.0±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 257.7±17.2 °C
    Index of Refraction: 1.529
    Molar Refractivity: 104.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.04
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 3.31
    ACD/KOC (pH 5.5): 8.06
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 49.83
    ACD/KOC (pH 7.4): 121.19
    Polar Surface Area: 24 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 37.5±5.0 dyne/cm
    Molar Volume: 338.2±5.0 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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-007  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  0.2578
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.925E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -5.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8978
   Biowin2 (Non-Linear Model)     :   0.6305
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2168
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5320
 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):  0.000987 Pa (7.4E-006 mm Hg)
  Log Koa (Koawin est  ): 11.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  0.224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.099 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 381.3612 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.194 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): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.02E+005
      Log Koc:  5.604 

 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 = 4.264 (BCF = 1.836e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.408E+004  hours   (586.8 days)
    Half-Life from Model Lake : 1.538E+005  hours   (6407 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.00366         0.217        1000       
   Water     2.76            900          1000       
   Soil      31.1            1.8e+003     1000       
   Sediment  66.2            8.1e+003     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement