ChemSpider 2D Image | Daminozide | C6H12N2O3


  • Molecular FormulaC6H12N2O3
  • Average mass160.171 Da
  • Monoisotopic mass160.084793 Da
  • ChemSpider ID14593

More details:

Featured data source

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

(4E)-4-(Dimethylhydrazono)-4-hydroxybutanoic acid [ACD/IUPAC Name]
(4E)-4-(Dimethylhydrazono)-4-hydroxybutansäure [German] [ACD/IUPAC Name]
1596-84-5 [RN]
4-(2,2-Dimethylhydrazino)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(2,2-Dimethylhydrazino)-4-oxobutansäure [German] [ACD/IUPAC Name]
4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid
Acide (4E)-4-(diméthylhydrazono)-4-hydroxybutanoïque [French] [ACD/IUPAC Name]
Acide 4-(2,2-diméthylhydrazino)-4-oxobutanoïque [French] [ACD/IUPAC Name]

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

AI3-50727 [DBID]
Alar 85 [DBID]
B 995 [DBID]
BRN 1863230 [DBID]
C10996 [DBID]
Caswell No. 808 [DBID]
EPA Pesticide Chemical Code 035101 [DBID]
HSDB 1769 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 329.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.3±6.0 kJ/mol
Flash Point: 153.1±28.4 °C
Index of Refraction: 1.497
Molar Refractivity: 39.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 134.7±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) =  -1.51
    Log Kow (Exper. database match) =  -1.50
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.18E-006  (Modified Grain method)
    MP  (exp database):  154.5 deg C
    VP  (exp database):  2.00E-04 mm Hg at 23 deg C
    Subcooled liquid VP: 0.00382 mm Hg (23 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.39e+004
       log Kow used: -1.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+005 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  100000.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-015  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.23E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.50  (exp database)
  Log Kaw used:  -7.762  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7440
   Biowin2 (Non-Linear Model)     :   0.7986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2098  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0022  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1435
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9157
 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):  0.509 Pa (0.00382 mm Hg)
  Log Koa (Koawin est  ): 6.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E-006 
       Octanol/air (Koa) model:  4.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000213 
       Mackay model           :  0.000471 
       Octanol/air (Koa) model:  3.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1432 E-12 cm3/molecule-sec
      Half-Life =     0.881 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.50 (expkow database)

 Volatilization from Water:
    Henry LC:  4.23E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.752E+006  hours   (7.299E+004 days)
    Half-Life from Model Lake : 1.911E+007  hours   (7.962E+005 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       0.0101          21.1         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

Feedback Form