ChemSpider 2D Image | DCD | C2H4N4

DCD

  • Molecular FormulaC2H4N4
  • Average mass84.080 Da
  • Monoisotopic mass84.043594 Da
  • ChemSpider ID9611

More details:

Featured data source
The Merck Index Online

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

207-312-8 [EINECS]
2-Cyanguanidin [German] [ACD/IUPAC Name]
2-Cyanoguanidine [ACD/IUPAC Name]
2-Cyanoguanidine [French] [ACD/IUPAC Name]
461-58-5 [RN]
cyanoguanidine
DCD
Dicyandiamide
Dicyanodiamide
Guanidine, N''-cyano- [ACD/Index Name]
More...

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

36600_FLUKA [DBID]
AI3-14632 [DBID]
AIDS103486 [DBID]
AIDS-103486 [DBID]
CCRIS 3478 [DBID]
D76609_ALDRICH [DBID]
HSDB 2126 [DBID]
M9B1R0C16H [DBID]
NSC 2031 [DBID]
NSC2031 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 143.0±23.0 °C at 760 mmHg
Vapour Pressure: 5.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 40.3±22.6 °C
Index of Refraction: 1.612
Molar Refractivity: 20.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.64
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.06
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.06
Polar Surface Area: 86 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 72.8±7.0 dyne/cm
Molar Volume: 59.2±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) =  -1.26
    Log Kow (Exper. database match) =  -1.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    MP  (exp database):  211 deg C
    Subcooled liquid VP: 0.155 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):  1e+006
       log Kow used: -1.15 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.13e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  41300.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (exp database)
  Log Kaw used:  -8.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0134  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4620
   Biowin6 (MITI Non-Linear Model):   0.5246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  20.7 Pa (0.155 mm Hg)
  Log Koa (Koawin est  ): 6.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-007 
       Octanol/air (Koa) model:  1.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-006 
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  0.000151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0000 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.056 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.36
      Log Koc:  1.126 

 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: -1.15 (expkow database)

 Volatilization from Water:
    Henry LC:  2.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.386E+006  hours   (9.942E+004 days)
    Half-Life from Model Lake : 2.603E+007  hours   (1.085E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00527         6.11         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 577 hr

Click to predict properties on the Chemicalize site


Advertisement