ChemSpider 2D Image | GS6300000 | C5H10N2

GS6300000

  • Molecular FormulaC5H10N2
  • Average mass98.146 Da
  • Monoisotopic mass98.084396 Da
  • ChemSpider ID11553

More details:

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

210-532-7 [EINECS]
617-83-4 [RN]
Cyanamide, N,N-diethyl- [ACD/Index Name]
cyanodiethylamine
Diethylcyanamid [German] [ACD/IUPAC Name]
Diethylcyanamide [ACD/IUPAC Name]
Diéthylcyanamide [French] [ACD/IUPAC Name]
GS6300000
MFCD00001769 [MDL number]
(Diethylamino)carbonitrile
More...

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

213810_ALDRICH [DBID]
BRN 1741595 [DBID]
NSC 7768 [DBID]
NSC7768 [DBID]
USAF EK-6326 [DBID]
ZINC01688361 [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: 188.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 69.4±0.0 °C
Index of Refraction: 1.430
Molar Refractivity: 28.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 60.36
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 2.16
ACD/KOC (pH 7.4): 60.36
Polar Surface Area: 27 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 111.7±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.653  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -80.6 deg C
    BP  (exp database):  188 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.241e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0821e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.763E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -1.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8341
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9823  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5198
   Biowin6 (MITI Non-Linear Model):   0.6434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  79.3 Pa (0.595 mm Hg)
  Log Koa (Koawin est  ): 2.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-008 
       Octanol/air (Koa) model:  1.51E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-006 
       Mackay model           :  3.03E-006 
       Octanol/air (Koa) model:  1.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7070 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.04
      Log Koc:  1.432 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000282 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.068  hours
    Half-Life from Model Lake :      116.5  hours   (4.856 days)

 Removal In Wastewater Treatment:
    Total removal:              13.33  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.60  percent
    Total to Air:               11.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.83            14.5         1000       
   Water     52.7            360          1000       
   Soil      40.4            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 170 hr

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