ChemSpider 2D Image | 1-ethyl-3-[3-(dimethylamino)propyl]carbodiimide | C8H17N3

1-ethyl-3-[3-(dimethylamino)propyl]carbodiimide

  • Molecular FormulaC8H17N3
  • Average mass155.241 Da
  • Monoisotopic mass155.142242 Da
  • ChemSpider ID15119

More details:

Featured data source
The Merck Index Online

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

1-ethyl-3-[3-(dimethylamino)propyl]carbodiimide
(3-(Dimethylamino)propyl)ethylcarbodiimide
(3-{[(ethylimino)methylidene]amino}propyl)dimethylamine
[3-(Dimethylamino)propyl]ethylcarbodiimide
1-(3-Dimethylaminopropyl)-3-ethylcarbodiimide
1,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-
1,3-Propanediamine, N3-(ethylcarbonimidoyl)-N1,N1-dimethyl- [ACD/Index Name]
1-[3-(dimethylamino)propyl]-3-ethyl carbodiimide
1892-57-5 [RN]
1-ETHYL-3-(3-(DIMETHYLAMINO)PROPYL)CARBODIIMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

39391_FLUKA [DBID]
424331_ALDRICH [DBID]
e2 [DBID]
NCGC00014011 [DBID]
nchembio.2007.33-comp37 [DBID]
NCI60_042168 [DBID]
NCIStruc1_000086 [DBID]
NCIStruc2_000020 [DBID]
NSC97064 [DBID]
NSC-97064 [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: 197.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 73.4±22.6 °C
Index of Refraction: 1.459
Molar Refractivity: 48.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 28 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 28.8±7.0 dyne/cm
Molar Volume: 178.8±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.388  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  207.8
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1741.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.814E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -4.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.789
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4684
   Biowin2 (Non-Linear Model)     :   0.1949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6013  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3358  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3644
   Biowin6 (MITI Non-Linear Model):   0.2651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3735
 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):  47.3 Pa (0.355 mm Hg)
  Log Koa (Koawin est  ): 7.789
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.34E-008 
       Octanol/air (Koa) model:  1.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.29E-006 
       Mackay model           :  5.07E-006 
       Octanol/air (Koa) model:  0.00121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.8768 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1130
      Log Koc:  3.053 

 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 = 1.589 (BCF = 38.85)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1968  hours   (81.98 days)
    Half-Life from Model Lake : 2.157E+004  hours   (898.7 days)

 Removal In Wastewater Treatment:
    Total removal:               5.46  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.136           3.1          1000       
   Water     19.5            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.416           8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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