ChemSpider 2D Image | 3011L9B20C | C7H18N2

3011L9B20C

  • Molecular FormulaC7H18N2
  • Average mass130.231 Da
  • Monoisotopic mass130.147003 Da
  • ChemSpider ID62737

More details:






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

1,7-Diaminoheptane
1,7-Heptandiamin [German] [ACD/IUPAC Name]
1,7-Heptanediamine [ACD/Index Name] [ACD/IUPAC Name]
1,7-Heptanediamine [French] [ACD/Index Name] [ACD/IUPAC Name]
211-468-2 [EINECS]
3011L9B20C
646-19-5 [RN]
heptamethylenediamine
heptan-1,7-diamin
heptane-1,7-diamine
More...

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

32990_FLUKA [DBID]
D17408_ALDRICH [DBID]
NSC 45777 [DBID]
NSC45777 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1203 (estimated with error: 83) NIST Spectra mainlib_342675, replib_108514, replib_230955
    • Retention Index (Linear):

      1168 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 646195; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1744 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 646195; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 224.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.461
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): -4.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 151.4±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0921  (Modified Grain method)
    MP  (exp database):  28.9 deg C
    BP  (exp database):  224 deg C
    Subcooled liquid VP: 0.0998 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):  1.802e+005
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4358e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-009  atm-m3/mole
   Group Method:   9.96E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.759E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -6.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9932
   Biowin2 (Non-Linear Model)     :   0.9670
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9602  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7372
   Biowin6 (MITI Non-Linear Model):   0.7691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3726
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.3 Pa (0.0998 mm Hg)
  Log Koa (Koawin est  ): 7.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-007 
       Octanol/air (Koa) model:  9.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.14E-006 
       Mackay model           :  1.8E-005 
       Octanol/air (Koa) model:  0.000778 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.4333 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.822 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.5
      Log Koc:  2.722 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.709E+005  hours   (2.795E+004 days)
    Half-Life from Model Lake : 7.318E+006  hours   (3.049E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       0.0216          3.65         1000       
   Water     36.1            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 583 hr




                    

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