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ChemSpider 2D Image | 3-Cyano-1,2-dimethyl-1-nitrosoguanidine | C4H7N5O

3-Cyano-1,2-dimethyl-1-nitrosoguanidine

  • Molecular FormulaC4H7N5O
  • Average mass141.131 Da
  • Monoisotopic mass141.065063 Da
  • ChemSpider ID112430

More details:

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

3-Cyan-1,2-dimethyl-1-nitrosoguanidin [German] [ACD/IUPAC Name]
3-Cyano-1,2-dimethyl-1-nitrosoguanidine [ACD/IUPAC Name]
3-Cyano-1,2-diméthyl-1-nitrosoguanidine [French] [ACD/IUPAC Name]
Guanidine, N'-cyano-N,N''-dimethyl-N-nitroso- [ACD/Index Name]
1,3-dimethyl-2-cyano-1-nitrosoguanidine
75511-49-8 [RN]
Cyanodmng

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

Density: 1.2±0.1 g/cm3
Boiling Point: 190.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 69.2±22.6 °C
Index of Refraction: 1.553
Molar Refractivity: 36.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.65
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.65
Polar Surface Area: 81 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 47.9±7.0 dyne/cm
Molar Volume: 114.0±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000579  (Modified Grain method)
    Subcooled liquid VP: 0.00152 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):  8.128e+004
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.323E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1559
   Biowin2 (Non-Linear Model)     :   0.0950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0886
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  0.203 Pa (0.00152 mm Hg)
  Log Koa (Koawin est  ): 8.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  4.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000534 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.00365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4008 E-12 cm3/molecule-sec
      Half-Life =     7.636 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.628 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.3
      Log Koc:  2.058 

 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: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.191E+006  hours   (2.163E+005 days)
    Half-Life from Model Lake : 5.662E+007  hours   (2.359E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00186         183          1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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